 Entering Gaussian System, Link 0=g09
 Input=val_SS_Cis_Neu_CuCl_H2O.com
 Output=val_SS_Cis_Neu_CuCl_H2O.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-23515.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     23516.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
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 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                13-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Tue Jul 13 11:10:43 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 -----------------------
 Val_SS_Cis_Neu_CuCl_H2O
 -----------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     2.84995  -0.27278  -0.74441 
 C                     3.62276   0.82232   0.03133 
 C                     4.91239   0.29528   0.65448 
 H                     4.73869  -0.42855   1.44258 
 H                     5.45426   1.12121   1.10099 
 H                     5.56648  -0.14591  -0.09606 
 C                     3.94166   1.99376  -0.89481 
 H                     3.05657   2.49337  -1.27417 
 H                     4.54399   1.66961  -1.73928 
 H                     4.50904   2.73694  -0.34468 
 C                     2.56166  -1.4774    0.13165 
 O                     1.47476  -1.64609   0.6456 
 N                     1.54711   0.2133   -1.21843 
 H                     1.52994   1.21804  -1.32427 
 H                     1.33545  -0.18989  -2.11852 
 Cu                    0.03671  -0.3748    0.02635 
 H                    -3.8478    1.52939  -1.37841 
 H                    -4.94994   1.98239   0.79051 
 H                    -5.49941   0.31302   0.86289 
 C                    -5.20235   1.11098   0.19324 
 C                    -4.03827   0.69899  -0.70184 
 H                    -4.63108  -1.37832  -0.91963 
 C                    -4.38285  -0.52531  -1.54437 
 H                    -3.57547  -0.81802  -2.21049 
 O                    -3.61089  -1.06736   1.57674 
 C                    -2.71248   0.54563   0.06818 
 H                    -6.05757   1.36708  -0.42395 
 N                    -1.5283    0.62361  -0.80238 
 C                    -2.55862  -0.70319   0.90894 
 O                    -1.50331  -1.30064   0.9929 
 H                    -3.41398  -1.83469   2.12121 
 H                    -5.24539  -0.31057  -2.16615 
 O                     0.35902   2.91792  -0.83625 
 O                    -0.14614  -2.19574  -1.75994 
 Cl                    0.32647   1.35453   1.8957 
 H                    -0.71208  -2.28027  -2.52293 
 H                     0.41733   2.80599   0.1184 
 H                     0.42232   3.85193  -1.01207 
 H                    -0.036    -3.08472  -1.43223 
 H                     2.96747   1.1696    0.82584 
 H                     3.46259  -0.59942  -1.58186 
 O                     3.49723  -2.35395   0.35492 
 H                     4.31508  -2.14641  -0.09529 
 H                    -2.63181   1.35703   0.7876 
 H                    -1.73938   0.23503  -1.70934 
 H                    -1.25411   1.58708  -0.95239 
 
 Add virtual bond connecting atoms H14        and O33        Dist= 4.01D+00.
 Add virtual bond connecting atoms H46        and O33        Dist= 3.96D+00.
 Add virtual bond connecting atoms H37        and Cl35       Dist= 4.34D+00.
 Add virtual bond connecting atoms O34        and H15        Dist= 4.76D+00.
 Add virtual bond connecting atoms O34        and Cu16       Dist= 4.83D+00.
 The following ModRedundant input section has been read:
 
 NAtoms=     46 NQM=       46 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          16          16          35           1           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  15.9949146  15.9949146  34.9688527   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           0           0           3           1           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   0.0000000   0.8218740   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   8.0000000   8.0000000  17.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000

  Atom        41          42          43          44          45          46
 IAtWgt=           1          16           1           1           1           1
 AtmWgt=   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Tue Jul 13 11:10:43 2021, MaxMem=  4294967296 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5486         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.5171         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.4691         calculate D2E/DX2 analytically  !
 ! R4    R(1,41)                 1.0878         calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5262         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.527          calculate D2E/DX2 analytically  !
 ! R7    R(2,40)                 1.0869         calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.0841         calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.084          calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0889         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.0849         calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.0867         calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.0848         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.2141         calculate D2E/DX2 analytically  !
 ! R15   R(11,42)                1.3013         calculate D2E/DX2 analytically  !
 ! R16   R(12,16)                2.0168         calculate D2E/DX2 analytically  !
 ! R17   R(13,14)                1.0104         calculate D2E/DX2 analytically  !
 ! R18   R(13,15)                1.0087         calculate D2E/DX2 analytically  !
 ! R19   R(13,16)                2.0437         calculate D2E/DX2 analytically  !
 ! R20   R(14,33)                2.121          calculate D2E/DX2 analytically  !
 ! R21   R(15,34)                2.5194         calculate D2E/DX2 analytically  !
 ! R22   R(16,28)                2.033          calculate D2E/DX2 analytically  !
 ! R23   R(16,30)                2.0404         calculate D2E/DX2 analytically  !
 ! R24   R(16,34)                2.5574         calculate D2E/DX2 analytically  !
 ! R25   R(17,21)                1.0879         calculate D2E/DX2 analytically  !
 ! R26   R(18,20)                1.0862         calculate D2E/DX2 analytically  !
 ! R27   R(19,20)                1.0832         calculate D2E/DX2 analytically  !
 ! R28   R(20,21)                1.5251         calculate D2E/DX2 analytically  !
 ! R29   R(20,27)                1.0853         calculate D2E/DX2 analytically  !
 ! R30   R(21,23)                1.5256         calculate D2E/DX2 analytically  !
 ! R31   R(21,26)                1.5408         calculate D2E/DX2 analytically  !
 ! R32   R(22,23)                1.0861         calculate D2E/DX2 analytically  !
 ! R33   R(23,24)                1.0869         calculate D2E/DX2 analytically  !
 ! R34   R(23,32)                1.0848         calculate D2E/DX2 analytically  !
 ! R35   R(25,29)                1.2984         calculate D2E/DX2 analytically  !
 ! R36   R(25,31)                0.9613         calculate D2E/DX2 analytically  !
 ! R37   R(26,28)                1.4718         calculate D2E/DX2 analytically  !
 ! R38   R(26,29)                1.5133         calculate D2E/DX2 analytically  !
 ! R39   R(26,44)                1.0874         calculate D2E/DX2 analytically  !
 ! R40   R(28,45)                1.009          calculate D2E/DX2 analytically  !
 ! R41   R(28,46)                1.0129         calculate D2E/DX2 analytically  !
 ! R42   R(29,30)                1.2156         calculate D2E/DX2 analytically  !
 ! R43   R(33,37)                0.963          calculate D2E/DX2 analytically  !
 ! R44   R(33,38)                0.9525         calculate D2E/DX2 analytically  !
 ! R45   R(33,46)                2.0945         calculate D2E/DX2 analytically  !
 ! R46   R(34,36)                0.9537         calculate D2E/DX2 analytically  !
 ! R47   R(34,39)                0.9538         calculate D2E/DX2 analytically  !
 ! R48   R(35,37)                2.2965         calculate D2E/DX2 analytically  !
 ! R49   R(42,43)                0.9564         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             111.5339         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             111.7279         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,41)             108.4767         calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            106.2906         calculate D2E/DX2 analytically  !
 ! A5    A(11,1,41)            108.2487         calculate D2E/DX2 analytically  !
 ! A6    A(13,1,41)            110.511          calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              112.4582         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              110.0532         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,40)             106.9332         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              109.6391         calculate D2E/DX2 analytically  !
 ! A11   A(3,2,40)             108.7436         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,40)             108.9149         calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              113.08           calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              109.114          calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              111.473          calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              106.8203         calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              109.0737         calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              106.9976         calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              113.2664         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              110.9913         calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.0991         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              108.5316         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             106.7705         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             107.9699         calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            121.661          calculate D2E/DX2 analytically  !
 ! A26   A(1,11,42)            119.8205         calculate D2E/DX2 analytically  !
 ! A27   A(12,11,42)           118.5161         calculate D2E/DX2 analytically  !
 ! A28   A(11,12,16)           114.8838         calculate D2E/DX2 analytically  !
 ! A29   A(1,13,14)            112.2013         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,15)            109.9828         calculate D2E/DX2 analytically  !
 ! A31   A(1,13,16)            111.3254         calculate D2E/DX2 analytically  !
 ! A32   A(14,13,15)           107.4826         calculate D2E/DX2 analytically  !
 ! A33   A(14,13,16)           109.7174         calculate D2E/DX2 analytically  !
 ! A34   A(15,13,16)           105.8662         calculate D2E/DX2 analytically  !
 ! A35   A(13,14,33)           141.4617         calculate D2E/DX2 analytically  !
 ! A36   A(13,15,34)           108.3384         calculate D2E/DX2 analytically  !
 ! A37   A(12,16,13)            80.8765         calculate D2E/DX2 analytically  !
 ! A38   A(12,16,30)            96.1253         calculate D2E/DX2 analytically  !
 ! A39   A(12,16,34)            79.4331         calculate D2E/DX2 analytically  !
 ! A40   A(13,16,28)           100.3303         calculate D2E/DX2 analytically  !
 ! A41   A(13,16,34)            80.3461         calculate D2E/DX2 analytically  !
 ! A42   A(28,16,30)            80.4977         calculate D2E/DX2 analytically  !
 ! A43   A(28,16,34)            90.5679         calculate D2E/DX2 analytically  !
 ! A44   A(30,16,34)            87.3532         calculate D2E/DX2 analytically  !
 ! A45   A(18,20,19)           108.3474         calculate D2E/DX2 analytically  !
 ! A46   A(18,20,21)           111.2273         calculate D2E/DX2 analytically  !
 ! A47   A(18,20,27)           107.8487         calculate D2E/DX2 analytically  !
 ! A48   A(19,20,21)           111.9094         calculate D2E/DX2 analytically  !
 ! A49   A(19,20,27)           108.0153         calculate D2E/DX2 analytically  !
 ! A50   A(21,20,27)           109.3567         calculate D2E/DX2 analytically  !
 ! A51   A(17,21,20)           107.0034         calculate D2E/DX2 analytically  !
 ! A52   A(17,21,23)           107.9766         calculate D2E/DX2 analytically  !
 ! A53   A(17,21,26)           103.657          calculate D2E/DX2 analytically  !
 ! A54   A(20,21,23)           111.6234         calculate D2E/DX2 analytically  !
 ! A55   A(20,21,26)           112.9758         calculate D2E/DX2 analytically  !
 ! A56   A(23,21,26)           112.9826         calculate D2E/DX2 analytically  !
 ! A57   A(21,23,22)           111.3605         calculate D2E/DX2 analytically  !
 ! A58   A(21,23,24)           112.7569         calculate D2E/DX2 analytically  !
 ! A59   A(21,23,32)           109.7114         calculate D2E/DX2 analytically  !
 ! A60   A(22,23,24)           108.108          calculate D2E/DX2 analytically  !
 ! A61   A(22,23,32)           107.6661         calculate D2E/DX2 analytically  !
 ! A62   A(24,23,32)           107.0185         calculate D2E/DX2 analytically  !
 ! A63   A(29,25,31)           110.4383         calculate D2E/DX2 analytically  !
 ! A64   A(21,26,28)           113.0429         calculate D2E/DX2 analytically  !
 ! A65   A(21,26,29)           116.568          calculate D2E/DX2 analytically  !
 ! A66   A(21,26,44)           108.6747         calculate D2E/DX2 analytically  !
 ! A67   A(28,26,29)           106.8901         calculate D2E/DX2 analytically  !
 ! A68   A(28,26,44)           106.9837         calculate D2E/DX2 analytically  !
 ! A69   A(29,26,44)           103.9255         calculate D2E/DX2 analytically  !
 ! A70   A(16,28,26)           110.6243         calculate D2E/DX2 analytically  !
 ! A71   A(16,28,45)           109.7746         calculate D2E/DX2 analytically  !
 ! A72   A(16,28,46)           108.6105         calculate D2E/DX2 analytically  !
 ! A73   A(26,28,45)           110.0566         calculate D2E/DX2 analytically  !
 ! A74   A(26,28,46)           110.8421         calculate D2E/DX2 analytically  !
 ! A75   A(45,28,46)           106.8474         calculate D2E/DX2 analytically  !
 ! A76   A(25,29,26)           115.7729         calculate D2E/DX2 analytically  !
 ! A77   A(25,29,30)           122.0186         calculate D2E/DX2 analytically  !
 ! A78   A(26,29,30)           122.1561         calculate D2E/DX2 analytically  !
 ! A79   A(16,30,29)           113.548          calculate D2E/DX2 analytically  !
 ! A80   A(14,33,37)            95.8263         calculate D2E/DX2 analytically  !
 ! A81   A(14,33,38)           134.9674         calculate D2E/DX2 analytically  !
 ! A82   A(14,33,46)            84.4443         calculate D2E/DX2 analytically  !
 ! A83   A(37,33,38)           107.0346         calculate D2E/DX2 analytically  !
 ! A84   A(37,33,46)            91.5905         calculate D2E/DX2 analytically  !
 ! A85   A(38,33,46)           131.606          calculate D2E/DX2 analytically  !
 ! A86   A(15,34,16)            59.3668         calculate D2E/DX2 analytically  !
 ! A87   A(15,34,36)           107.7982         calculate D2E/DX2 analytically  !
 ! A88   A(15,34,39)           136.3053         calculate D2E/DX2 analytically  !
 ! A89   A(16,34,36)           131.6314         calculate D2E/DX2 analytically  !
 ! A90   A(16,34,39)           114.5439         calculate D2E/DX2 analytically  !
 ! A91   A(36,34,39)           105.1161         calculate D2E/DX2 analytically  !
 ! A92   A(33,37,35)           146.9632         calculate D2E/DX2 analytically  !
 ! A93   A(11,42,43)           112.8213         calculate D2E/DX2 analytically  !
 ! A94   A(28,46,33)           143.5791         calculate D2E/DX2 analytically  !
 ! A95   L(12,16,28,13,-1)     181.2069         calculate D2E/DX2 analytically  !
 ! A96   L(13,16,30,12,-1)     177.0018         calculate D2E/DX2 analytically  !
 ! A97   L(12,16,28,13,-2)     169.5392         calculate D2E/DX2 analytically  !
 ! A98   L(13,16,30,12,-2)     192.0678         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)            55.2808         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)           177.8306         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,40)          -64.0146         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           174.0885         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -63.3617         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,40)           54.7931         calculate D2E/DX2 analytically  !
 ! D7    D(41,1,2,3)           -63.8489         calculate D2E/DX2 analytically  !
 ! D8    D(41,1,2,7)            58.7009         calculate D2E/DX2 analytically  !
 ! D9    D(41,1,2,40)          176.8557         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)          100.2069         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,42)          -79.2214         calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)         -21.7946         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,42)         158.7771         calculate D2E/DX2 analytically  !
 ! D14   D(41,1,11,12)        -140.528          calculate D2E/DX2 analytically  !
 ! D15   D(41,1,11,42)          40.0437         calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)           24.5895         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)          144.171          calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)          -98.8124         calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)         146.4676         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)         -93.9508         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)          23.0657         calculate D2E/DX2 analytically  !
 ! D22   D(41,1,13,14)         -96.2967         calculate D2E/DX2 analytically  !
 ! D23   D(41,1,13,15)          23.2849         calculate D2E/DX2 analytically  !
 ! D24   D(41,1,13,16)         140.3014         calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -66.5956         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)            174.6813         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             56.7256         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)            170.6215         calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             51.8984         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -66.0573         calculate D2E/DX2 analytically  !
 ! D31   D(40,2,3,4)            51.6384         calculate D2E/DX2 analytically  !
 ! D32   D(40,2,3,5)           -67.0847         calculate D2E/DX2 analytically  !
 ! D33   D(40,2,3,6)           174.9596         calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             62.9777         calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -59.4021         calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)          -178.2545         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)           -172.8252         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             64.7949         calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -54.0574         calculate D2E/DX2 analytically  !
 ! D40   D(40,2,7,8)           -53.9478         calculate D2E/DX2 analytically  !
 ! D41   D(40,2,7,9)          -176.3276         calculate D2E/DX2 analytically  !
 ! D42   D(40,2,7,10)           64.82           calculate D2E/DX2 analytically  !
 ! D43   D(1,11,12,16)           8.749          calculate D2E/DX2 analytically  !
 ! D44   D(42,11,12,16)       -171.8155         calculate D2E/DX2 analytically  !
 ! D45   D(1,11,42,43)          -1.1242         calculate D2E/DX2 analytically  !
 ! D46   D(12,11,42,43)        179.4296         calculate D2E/DX2 analytically  !
 ! D47   D(11,12,16,13)          4.6378         calculate D2E/DX2 analytically  !
 ! D48   D(11,12,16,30)        172.57           calculate D2E/DX2 analytically  !
 ! D49   D(11,12,16,34)         86.4269         calculate D2E/DX2 analytically  !
 ! D50   D(11,12,28,26)       -168.0571         calculate D2E/DX2 analytically  !
 ! D51   D(11,12,28,45)         72.9959         calculate D2E/DX2 analytically  !
 ! D52   D(11,12,28,46)        -43.0724         calculate D2E/DX2 analytically  !
 ! D53   D(1,13,14,33)        -131.8588         calculate D2E/DX2 analytically  !
 ! D54   D(15,13,14,33)        107.1089         calculate D2E/DX2 analytically  !
 ! D55   D(16,13,14,33)         -7.5595         calculate D2E/DX2 analytically  !
 ! D56   D(1,13,15,34)          96.7367         calculate D2E/DX2 analytically  !
 ! D57   D(14,13,15,34)       -140.8467         calculate D2E/DX2 analytically  !
 ! D58   D(16,13,15,34)        -23.637          calculate D2E/DX2 analytically  !
 ! D59   D(1,13,16,12)         -16.4117         calculate D2E/DX2 analytically  !
 ! D60   D(1,13,16,28)         174.0491         calculate D2E/DX2 analytically  !
 ! D61   D(1,13,16,34)         -97.142          calculate D2E/DX2 analytically  !
 ! D62   D(14,13,16,12)       -141.2188         calculate D2E/DX2 analytically  !
 ! D63   D(14,13,16,28)         49.242          calculate D2E/DX2 analytically  !
 ! D64   D(14,13,16,34)        138.0509         calculate D2E/DX2 analytically  !
 ! D65   D(15,13,16,12)        103.0831         calculate D2E/DX2 analytically  !
 ! D66   D(15,13,16,28)        -66.4561         calculate D2E/DX2 analytically  !
 ! D67   D(15,13,16,34)         22.3528         calculate D2E/DX2 analytically  !
 ! D68   D(1,13,30,29)         161.6278         calculate D2E/DX2 analytically  !
 ! D69   D(14,13,30,29)         32.8318         calculate D2E/DX2 analytically  !
 ! D70   D(15,13,30,29)        -81.9249         calculate D2E/DX2 analytically  !
 ! D71   D(13,14,33,37)         61.0674         calculate D2E/DX2 analytically  !
 ! D72   D(13,14,33,38)       -177.7256         calculate D2E/DX2 analytically  !
 ! D73   D(13,14,33,46)        -29.97           calculate D2E/DX2 analytically  !
 ! D74   D(13,15,34,16)         20.9889         calculate D2E/DX2 analytically  !
 ! D75   D(13,15,34,36)        149.3624         calculate D2E/DX2 analytically  !
 ! D76   D(13,15,34,39)        -73.544          calculate D2E/DX2 analytically  !
 ! D77   D(13,16,28,26)       -170.0797         calculate D2E/DX2 analytically  !
 ! D78   D(13,16,28,45)         68.272          calculate D2E/DX2 analytically  !
 ! D79   D(13,16,28,46)        -48.2181         calculate D2E/DX2 analytically  !
 ! D80   D(30,16,28,26)         22.4093         calculate D2E/DX2 analytically  !
 ! D81   D(30,16,28,45)        -99.2391         calculate D2E/DX2 analytically  !
 ! D82   D(30,16,28,46)        144.2708         calculate D2E/DX2 analytically  !
 ! D83   D(34,16,28,26)        109.6303         calculate D2E/DX2 analytically  !
 ! D84   D(34,16,28,45)        -12.018          calculate D2E/DX2 analytically  !
 ! D85   D(34,16,28,46)       -128.5081         calculate D2E/DX2 analytically  !
 ! D86   D(12,16,30,29)        174.5594         calculate D2E/DX2 analytically  !
 ! D87   D(28,16,30,29)        -15.3498         calculate D2E/DX2 analytically  !
 ! D88   D(34,16,30,29)       -106.3697         calculate D2E/DX2 analytically  !
 ! D89   D(12,16,34,15)        -92.2227         calculate D2E/DX2 analytically  !
 ! D90   D(12,16,34,36)       -179.2957         calculate D2E/DX2 analytically  !
 ! D91   D(12,16,34,39)         38.5716         calculate D2E/DX2 analytically  !
 ! D92   D(13,16,34,15)         -9.801          calculate D2E/DX2 analytically  !
 ! D93   D(13,16,34,36)        -96.8741         calculate D2E/DX2 analytically  !
 ! D94   D(13,16,34,39)        120.9933         calculate D2E/DX2 analytically  !
 ! D95   D(28,16,34,15)         90.5817         calculate D2E/DX2 analytically  !
 ! D96   D(28,16,34,36)          3.5086         calculate D2E/DX2 analytically  !
 ! D97   D(28,16,34,39)       -138.6241         calculate D2E/DX2 analytically  !
 ! D98   D(30,16,34,15)        171.042          calculate D2E/DX2 analytically  !
 ! D99   D(30,16,34,36)         83.9689         calculate D2E/DX2 analytically  !
 ! D100  D(30,16,34,39)        -58.1637         calculate D2E/DX2 analytically  !
 ! D101  D(18,20,21,17)        -62.1116         calculate D2E/DX2 analytically  !
 ! D102  D(18,20,21,23)        179.959          calculate D2E/DX2 analytically  !
 ! D103  D(18,20,21,26)         51.3307         calculate D2E/DX2 analytically  !
 ! D104  D(19,20,21,17)        176.543          calculate D2E/DX2 analytically  !
 ! D105  D(19,20,21,23)         58.6135         calculate D2E/DX2 analytically  !
 ! D106  D(19,20,21,26)        -70.0148         calculate D2E/DX2 analytically  !
 ! D107  D(27,20,21,17)         56.8989         calculate D2E/DX2 analytically  !
 ! D108  D(27,20,21,23)        -61.0305         calculate D2E/DX2 analytically  !
 ! D109  D(27,20,21,26)        170.3412         calculate D2E/DX2 analytically  !
 ! D110  D(17,21,23,22)       -177.2505         calculate D2E/DX2 analytically  !
 ! D111  D(17,21,23,24)         61.0163         calculate D2E/DX2 analytically  !
 ! D112  D(17,21,23,32)        -58.1557         calculate D2E/DX2 analytically  !
 ! D113  D(20,21,23,22)        -59.9067         calculate D2E/DX2 analytically  !
 ! D114  D(20,21,23,24)        178.3601         calculate D2E/DX2 analytically  !
 ! D115  D(20,21,23,32)         59.1881         calculate D2E/DX2 analytically  !
 ! D116  D(26,21,23,22)         68.7179         calculate D2E/DX2 analytically  !
 ! D117  D(26,21,23,24)        -53.0153         calculate D2E/DX2 analytically  !
 ! D118  D(26,21,23,32)       -172.1873         calculate D2E/DX2 analytically  !
 ! D119  D(17,21,26,28)        -44.1535         calculate D2E/DX2 analytically  !
 ! D120  D(17,21,26,29)       -168.6051         calculate D2E/DX2 analytically  !
 ! D121  D(17,21,26,44)         74.4558         calculate D2E/DX2 analytically  !
 ! D122  D(20,21,26,28)       -159.6137         calculate D2E/DX2 analytically  !
 ! D123  D(20,21,26,29)         75.9347         calculate D2E/DX2 analytically  !
 ! D124  D(20,21,26,44)        -41.0044         calculate D2E/DX2 analytically  !
 ! D125  D(23,21,26,28)         72.4647         calculate D2E/DX2 analytically  !
 ! D126  D(23,21,26,29)        -51.9869         calculate D2E/DX2 analytically  !
 ! D127  D(23,21,26,44)       -168.926          calculate D2E/DX2 analytically  !
 ! D128  D(31,25,29,26)       -176.6832         calculate D2E/DX2 analytically  !
 ! D129  D(31,25,29,30)          0.7373         calculate D2E/DX2 analytically  !
 ! D130  D(21,26,28,16)       -154.4649         calculate D2E/DX2 analytically  !
 ! D131  D(21,26,28,45)        -32.9828         calculate D2E/DX2 analytically  !
 ! D132  D(21,26,28,46)         84.9949         calculate D2E/DX2 analytically  !
 ! D133  D(29,26,28,16)        -24.8886         calculate D2E/DX2 analytically  !
 ! D134  D(29,26,28,45)         96.5935         calculate D2E/DX2 analytically  !
 ! D135  D(29,26,28,46)       -145.4288         calculate D2E/DX2 analytically  !
 ! D136  D(44,26,28,16)         85.9486         calculate D2E/DX2 analytically  !
 ! D137  D(44,26,28,45)       -152.5694         calculate D2E/DX2 analytically  !
 ! D138  D(44,26,28,46)        -34.5916         calculate D2E/DX2 analytically  !
 ! D139  D(21,26,29,25)        -41.1101         calculate D2E/DX2 analytically  !
 ! D140  D(21,26,29,30)        141.4733         calculate D2E/DX2 analytically  !
 ! D141  D(28,26,29,25)       -168.6416         calculate D2E/DX2 analytically  !
 ! D142  D(28,26,29,30)         13.9417         calculate D2E/DX2 analytically  !
 ! D143  D(44,26,29,25)         78.4165         calculate D2E/DX2 analytically  !
 ! D144  D(44,26,29,30)        -99.0001         calculate D2E/DX2 analytically  !
 ! D145  D(16,28,46,33)          5.3118         calculate D2E/DX2 analytically  !
 ! D146  D(26,28,46,33)        127.0403         calculate D2E/DX2 analytically  !
 ! D147  D(45,28,46,33)       -113.0455         calculate D2E/DX2 analytically  !
 ! D148  D(25,29,30,16)       -172.5968         calculate D2E/DX2 analytically  !
 ! D149  D(26,29,30,16)          4.6593         calculate D2E/DX2 analytically  !
 ! D150  D(14,33,37,35)        -43.7586         calculate D2E/DX2 analytically  !
 ! D151  D(38,33,37,35)        175.5057         calculate D2E/DX2 analytically  !
 ! D152  D(46,33,37,35)         40.8176         calculate D2E/DX2 analytically  !
 ! D153  D(14,33,46,28)         32.0409         calculate D2E/DX2 analytically  !
 ! D154  D(37,33,46,28)        -63.6598         calculate D2E/DX2 analytically  !
 ! D155  D(38,33,46,28)       -178.2794         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    276 maximum allowed number of steps=    276.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 13 11:10:43 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.849950   -0.272777   -0.744409
      2          6           0        3.622761    0.822324    0.031329
      3          6           0        4.912391    0.295282    0.654479
      4          1           0        4.738692   -0.428546    1.442579
      5          1           0        5.454257    1.121214    1.100987
      6          1           0        5.566482   -0.145912   -0.096056
      7          6           0        3.941661    1.993760   -0.894809
      8          1           0        3.056572    2.493374   -1.274173
      9          1           0        4.543992    1.669606   -1.739281
     10          1           0        4.509040    2.736936   -0.344679
     11          6           0        2.561660   -1.477400    0.131652
     12          8           0        1.474764   -1.646092    0.645595
     13          7           0        1.547114    0.213304   -1.218431
     14          1           0        1.529942    1.218040   -1.324271
     15          1           0        1.335451   -0.189889   -2.118524
     16         29           0        0.036712   -0.374801    0.026353
     17          1           0       -3.847798    1.529391   -1.378412
     18          1           0       -4.949937    1.982385    0.790505
     19          1           0       -5.499415    0.313018    0.862893
     20          6           0       -5.202346    1.110977    0.193239
     21          6           0       -4.038273    0.698992   -0.701835
     22          1           0       -4.631076   -1.378317   -0.919629
     23          6           0       -4.382849   -0.525306   -1.544368
     24          1           0       -3.575474   -0.818019   -2.210493
     25          8           0       -3.610892   -1.067357    1.576744
     26          6           0       -2.712482    0.545633    0.068181
     27          1           0       -6.057572    1.367078   -0.423951
     28          7           0       -1.528303    0.623613   -0.802378
     29          6           0       -2.558622   -0.703187    0.908936
     30          8           0       -1.503306   -1.300639    0.992900
     31          1           0       -3.413981   -1.834691    2.121211
     32          1           0       -5.245389   -0.310565   -2.166152
     33          8           0        0.359017    2.917918   -0.836247
     34          8           0       -0.146140   -2.195741   -1.759936
     35         17           0        0.326467    1.354527    1.895702
     36          1           0       -0.712083   -2.280269   -2.522929
     37          1           0        0.417332    2.805986    0.118403
     38          1           0        0.422315    3.851926   -1.012069
     39          1           0       -0.035995   -3.084721   -1.432232
     40          1           0        2.967474    1.169601    0.825839
     41          1           0        3.462591   -0.599416   -1.581864
     42          8           0        3.497234   -2.353951    0.354923
     43          1           0        4.315082   -2.146405   -0.095286
     44          1           0       -2.631807    1.357030    0.787599
     45          1           0       -1.739379    0.235030   -1.709340
     46          1           0       -1.254114    1.587077   -0.952387
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548629   0.000000
     3  C    2.556021   1.526183   0.000000
     4  H    2.893877   2.191256   1.084066   0.000000
     5  H    3.482975   2.141934   1.084044   1.740826   0.000000
     6  H    2.795711   2.175261   1.088940   1.769892   1.746744
     7  C    2.520247   1.526988   2.495483   3.459221   2.651883
     8  H    2.823993   2.194838   3.463433   4.329883   3.643227
     9  H    2.762680   2.168320   2.784703   3.816331   3.032563
    10  H    3.459875   2.143038   2.668836   3.642432   2.365152
    11  C    1.517139   2.534705   2.990265   2.749199   4.007433
    12  O    2.389402   3.329308   3.947948   3.573629   4.868442
    13  N    1.469133   2.498223   3.852220   4.204654   4.633548
    14  H    2.073933   2.524705   4.025903   4.545633   4.614271
    15  H    2.046648   3.298216   4.551861   4.931578   5.389694
    16  Cu   2.918697   3.780593   4.961431   4.910927   5.722123
    17  H    6.964883   7.635219   9.077256   9.247666   9.635469
    18  H    8.263169   8.684080  10.006515  10.005365  10.444389
    19  H    8.522821   9.174148  10.413907  10.281283  10.986027
    20  C    8.223955   8.831311  10.158051  10.136825  10.695200
    21  C    6.956563   7.697024   9.061841   9.105217   9.671430
    22  H    7.564302   8.594938   9.816135   9.709513  10.585107
    23  C    7.281283   8.269747   9.586959   9.598631  10.318798
    24  H    6.613075   7.715639   9.027256   9.089663   9.811349
    25  O    6.910976   7.634457   8.680652   8.375060   9.337725
    26  C    5.680735   6.341389   7.651478   7.639240   8.251885
    27  H    9.062878   9.706332  11.074829  11.102591  11.614994
    28  N    4.469449   5.221878   6.611564   6.739592   7.254416
    29  C    5.671988   6.427042   7.541732   7.321953   8.220192
    30  O    4.798498   5.630999   6.619869   6.318647   7.367818
    31  H    7.063157   7.806604   8.718748   8.300835   9.403397
    32  H    8.219324   9.206326  10.559522  10.616908  11.278591
    33  O    4.048915   3.974447   5.462023   5.964346   5.739555
    34  O    3.702113   5.149948   6.133786   6.102513   7.109959
    35  Cl   3.998283   3.824223   4.867580   4.780418   5.194250
    36  H    4.458838   5.911107   6.954430   6.990356   7.920013
    37  H    4.017568   3.770580   5.176540   5.557859   5.401346
    38  H    4.793561   4.528799   5.965558   6.555825   6.102642
    39  H    4.087641   5.549190   6.345495   6.173932   7.365457
    40  H    2.135403   1.086853   2.139276   2.464073   2.502426
    41  H    1.087820   2.156245   2.811340   3.287079   3.758323
    42  O    2.441064   3.195183   3.018417   2.536020   4.057502
    43  H    2.465452   3.051015   2.623120   2.344251   3.661437
    44  H    5.920556   6.322774   7.619708   7.611934   8.095570
    45  H    4.717086   5.668103   7.059555   7.234662   7.773780
    46  H    4.510616   5.033533   6.502041   6.761089   7.031046
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.802900   0.000000
     8  H    3.827981   1.084857   0.000000
     9  H    2.653635   1.086743   1.762764   0.000000
    10  H    3.080716   1.084838   1.741535   1.756511   0.000000
    11  C    3.294490   3.873884   4.241265   4.163373   4.666884
    12  O    4.420717   4.659072   4.829369   5.108977   5.422030
    13  N    4.188565   3.001435   2.735012   3.372444   3.988128
    14  H    4.434245   2.569546   1.989871   3.075816   3.484490
    15  H    4.689769   3.613604   3.297740   3.727772   4.667387
    16  Cu   5.535859   4.659104   4.363181   5.254773   5.460979
    17  H    9.647784   7.818260   6.972120   8.400716   8.506674
    18  H   10.766183   9.049913   8.284213   9.830175   9.556685
    19  H   11.116847   9.749273   9.084378  10.463349  10.368355
    20  C   10.845788   9.250731   8.501414   9.951774   9.861243
    21  C    9.660857   8.086594   7.340586   8.699061   8.794165
    22  H   10.304721   9.212130   8.614849   9.702759  10.040299
    23  C   10.061349   8.721530   8.033083   9.194788   9.547103
    24  H    9.407334   8.132923   7.471683   8.505060   9.026535
    25  O    9.373981   8.515872   8.078466   9.218954   9.170486
    26  C    8.309420   6.877648   6.235190   7.562185   7.557952
    27  H   11.726691  10.029910   9.222746  10.687131  10.655331
    28  N    7.171264   5.639712   4.973899   6.232548   6.412888
    29  C    8.205966   7.265033   6.820144   7.942942   7.959764
    30  O    7.245766   6.638085   6.350326   7.270281   7.364743
    31  H    9.403029   8.823768   8.492870   9.513823   9.473893
    32  H   11.009494   9.556574   8.807966   9.996763  10.380458
    33  O    6.087087   3.700383   2.765650   4.459570   4.182952
    34  O    6.293198   5.916965   5.699222   6.077719   6.928561
    35  Cl   5.803118   4.611420   4.335730   5.576728   4.942093
    36  H    7.061556   6.524985   6.208850   6.621325   7.561564
    37  H    5.939145   3.755956   3.000430   4.666012   4.118408
    38  H    6.579076   3.981498   2.975512   4.720125   4.288349
    39  H    6.466043   6.473140   6.379976   6.608645   7.465374
    40  H    3.055374   2.142174   2.484022   3.052090   2.490598
    41  H    2.615272   2.725090   3.134466   2.518466   3.709033
    42  O    3.059511   4.545540   5.132708   4.655148   5.237397
    43  H    2.359656   4.233160   4.949866   4.161377   4.893550
    44  H    8.381624   6.815160   6.156284   7.614126   7.360563
    45  H    7.491556   6.002567   5.318894   6.445127   6.867647
    46  H    7.089223   5.211985   4.416666   5.851841   5.908082
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214058   0.000000
    13  N    2.389667   2.633853   0.000000
    14  H    3.232576   3.476589   1.010441   0.000000
    15  H    2.867850   3.127345   1.008729   1.628167   0.000000
    16  Cu   2.757204   2.016838   2.043690   2.567307   2.514242
    17  H    7.238939   6.519966   5.555426   5.387018   5.510876
    18  H    8.296282   7.379948   7.026887   6.858960   7.258604
    19  H    8.289828   7.247379   7.348158   7.417183   7.473765
    20  C    8.184331   7.238084   6.953692   6.902029   7.055444
    21  C    6.999321   6.140730   5.630214   5.626887   5.627968
    22  H    7.269832   6.308955   6.386906   6.697981   6.200738
    23  C    7.207061   6.353246   5.984667   6.168371   5.756832
    24  H    6.601882   5.860704   5.318714   5.567423   4.951787
    25  O    6.352702   5.202487   6.004842   6.329858   6.236286
    26  C    5.649183   4.761312   4.462059   4.515442   4.659231
    27  H    9.093454   8.182861   7.732635   7.642196   7.742901
    28  N    4.691957   4.033187   3.130438   3.158889   3.255013
    29  C    5.236493   4.150496   4.714097   5.039314   4.959112
    30  O    4.158959   3.018089   4.060427   4.573141   4.355831
    31  H    6.308271   5.110072   6.321389   6.755212   6.575548
    32  H    8.221400   7.406079   6.878278   6.996464   6.582119
    33  O    5.010717   4.926554   2.978687   2.121042   3.500874
    34  O    3.380281   2.952291   2.993966   3.827918   2.519353
    35  Cl   4.015940   3.447473   3.534147   3.440234   4.417837
    36  H    4.290547   3.901798   3.608821   4.324537   2.953917
    37  H    4.790168   4.606202   3.128184   2.416771   3.849942
    38  H    5.855477   5.838125   3.814096   2.874311   4.288861
    39  H    3.431767   2.944386   3.664548   4.580127   3.275960
    40  H    2.766441   3.191990   2.666640   2.586855   3.630563
    41  H    2.125716   3.163631   2.112262   2.665452   2.231690
    42  O    1.301342   2.162392   3.587368   4.410108   3.933753
    43  H    1.890385   2.977688   3.806748   4.537279   4.098737
    44  H    5.952845   5.089483   4.774479   4.668990   5.155351
    45  H    4.982028   4.406252   3.323026   3.435556   3.130905
    46  H    5.012613   4.522577   3.131279   2.832923   3.350124
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.548487   0.000000
    18  H    5.568386   2.474695   0.000000
    19  H    5.641063   3.038231   1.758963   0.000000
    20  C    5.448221   2.116591   1.086181   1.083247   0.000000
    21  C    4.276540   1.087934   2.169172   2.175382   1.525108
    22  H    4.867255   3.046108   3.784250   2.606149   2.785931
    23  C    4.692796   2.129695   3.473001   2.782878   2.523544
    24  H    4.271746   2.505365   4.328672   3.798223   3.485063
    25  O    4.023476   3.941088   3.422300   2.445718   3.031823
    26  C    2.899485   2.085510   2.755397   2.907348   2.556301
    27  H    6.354307   2.412559   1.755096   1.754579   1.085321
    28  N    2.032953   2.555838   4.011373   4.317329   3.837625
    29  C    2.760896   3.446497   3.597876   3.111761   3.285223
    30  O    2.040354   4.373652   4.764292   4.311575   4.487566
    31  H    4.292667   4.873665   4.324351   3.247315   3.948707
    32  H    5.719423   2.441154   3.753230   3.102982   2.754879
    33  O    3.419058   4.463098   5.630856   6.632783   5.937477
    34  O    2.557359   5.265400   6.858422   6.467662   6.349370
    35  Cl   2.563006   5.308002   5.427348   6.007690   5.790118
    36  H    3.269609   5.065189   6.863561   6.411511   6.248246
    37  H    3.204801   4.696965   5.471528   6.463517   5.870216
    38  H    4.369466   4.874653   5.967038   7.148863   6.372000
    39  H    3.078380   5.985212   7.400199   6.830899   6.851074
    40  H    3.407891   7.171897   7.959099   8.510189   8.194485
    41  H    3.791235   7.616758   9.113971   9.334180   9.008750
    42  O    4.000026   8.487302   9.505169   9.397364   9.365605
    43  H    4.632259   9.043810  10.181950  10.163229  10.063559
    44  H    3.271044   2.489969   2.401001   3.052672   2.649807
    45  H    2.557151   2.496060   4.428336   4.556351   4.047126
    46  H    2.544234   2.629072   4.105246   4.789681   4.138558
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.171189   0.000000
    23  C    1.525615   1.086068   0.000000
    24  H    2.188962   1.759136   1.086857   0.000000
    25  O    2.914544   2.714655   3.260533   3.795601   0.000000
    26  C    1.540833   2.891082   2.556824   2.792249   2.384248
    27  H    2.145024   3.133334   2.764263   3.758616   3.989423
    28  N    2.513114   3.694411   3.165280   2.872629   3.585635
    29  C    2.598087   2.845086   3.062376   3.282988   1.298407
    30  O    3.646465   3.666981   3.915436   3.845586   2.199367
    31  H    3.844331   3.307009   4.011192   4.452343   0.961259
    32  H    2.149548   1.752511   1.084760   1.745879   4.153743
    33  O    4.927257   6.585257   5.902755   5.596963   6.120876
    34  O    4.964651   4.635617   4.559224   3.723097   4.940768
    35  Cl   5.121316   6.322322   6.127439   6.066790   4.633579
    36  H    4.822439   4.329272   4.184734   3.230294   5.165420
    37  H    4.996462   6.638699   6.074870   5.873642   5.775477
    38  H    5.471205   7.273290   6.521741   6.263140   6.867900
    39  H    5.555915   4.928422   5.045624   4.274522   5.089556
    40  H    7.185802   8.202226   7.906822   7.481986   6.988758
    41  H    7.663111   8.157983   7.845880   7.069464   7.760795
    42  O    8.198845   8.285274   8.309450   7.678779   7.326229
    43  H    8.845492   9.016831   8.965590   8.276448   8.171970
    44  H    2.151645   3.793920   3.470937   3.822290   2.731119
    45  H    2.552497   3.404180   2.755587   2.175158   3.999640
    46  H    2.933089   4.494275   3.821202   3.571558   4.358546
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479453   0.000000
    28  N    1.471813   4.605456   0.000000
    29  C    1.513305   4.278462   2.398031   0.000000
    30  O    2.392892   5.464935   2.631804   1.215603   0.000000
    31  H    3.220710   4.870087   4.259861   1.865891   2.282318
    32  H    3.484385   2.551351   4.068083   4.102321   4.996303
    33  O    3.984951   6.614205   2.971020   4.966959   4.960872
    34  O    4.176512   7.030189   3.282689   3.894954   3.197063
    35  Cl   3.637218   6.792415   3.354705   3.678537   3.348586
    36  H    4.324485   6.803168   3.472613   4.204116   3.734536
    37  H    3.861017   6.654997   3.065303   4.668569   4.617138
    38  H    4.682464   6.964861   3.777683   5.772807   5.854643
    39  H    4.753345   7.556093   4.046658   4.185262   3.349211
    40  H    5.764138   9.113310   4.812609   5.835407   5.110564
    41  H    6.493482   9.789860   5.197348   6.516890   5.637487
    42  O    6.859328  10.283337   5.954935   6.301218   5.149940
    43  H    7.527313  10.956484   6.505238   7.095009   5.979390
    44  H    1.087399   3.633706   2.069698   2.065084   2.894627
    45  H    2.050118   4.645487   1.009024   2.899445   3.117068
    46  H    2.062281   4.837443   1.012890   3.226697   3.490722
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.904946   0.000000
    33  O    6.750508   6.603114   0.000000
    34  O    5.086496   5.451719   5.220909   0.000000
    35  Cl   4.920662   7.093431   3.147824   5.117758   0.000000
    36  H    5.391366   4.955591   5.568959   0.953727   5.815035
    37  H    6.342404   6.855545   0.962957   5.372423   2.296472
    38  H    7.541367   7.126086   0.952518   6.120190   3.834230
    39  H    5.059676   5.947467   6.045073   0.953838   5.559986
    40  H    7.171243   8.865327   3.552913   5.263682   2.855472
    41  H    7.907333   8.732339   4.749711   3.950051   5.074114
    42  O    7.152223   9.325487   6.249792   4.215665   5.116695
    43  H    8.046641   9.952959   6.468913   4.761932   5.668298
    44  H    3.546463   4.282094   3.744099   5.028982   3.159000
    45  H    4.664886   3.577493   3.516169   2.906823   4.303176
    46  H    5.081390   4.583072   2.094473   4.023612   3.265567
                   36         37         38         39         40
    36  H    0.000000
    37  H    5.841421   0.000000
    38  H    6.416648   1.540124   0.000000
    39  H    1.514549   6.108224   6.964457   0.000000
    40  H    6.054336   3.111502   4.129238   5.676175   0.000000
    41  H    4.597692   4.874554   5.420553   4.294093   3.028464
    42  O    5.099589   6.013875   7.059512   4.026370   3.594138
    43  H    5.584242   6.305894   7.209307   4.647551   3.696000
    44  H    5.279667   3.441591   4.334855   5.603128   5.602548
    45  H    2.836193   3.821238   4.270954   3.741531   5.427248
    46  H    4.209129   2.329391   2.818425   4.851779   4.599802
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.613568   0.000000
    43  H    2.308642   0.956368   0.000000
    44  H    6.825227   7.178003   7.830250   0.000000
    45  H    5.270013   6.195653   6.703201   2.879239   0.000000
    46  H    5.236821   6.309998   6.759397   2.231258   1.623728
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.849950   -0.272777   -0.744409
      2          6           0        3.622761    0.822324    0.031329
      3          6           0        4.912391    0.295282    0.654479
      4          1           0        4.738692   -0.428546    1.442579
      5          1           0        5.454257    1.121214    1.100987
      6          1           0        5.566482   -0.145912   -0.096056
      7          6           0        3.941661    1.993760   -0.894809
      8          1           0        3.056572    2.493374   -1.274173
      9          1           0        4.543992    1.669606   -1.739281
     10          1           0        4.509040    2.736936   -0.344679
     11          6           0        2.561660   -1.477400    0.131652
     12          8           0        1.474764   -1.646092    0.645595
     13          7           0        1.547114    0.213304   -1.218431
     14          1           0        1.529942    1.218040   -1.324271
     15          1           0        1.335451   -0.189889   -2.118524
     16         29           0        0.036712   -0.374801    0.026353
     17          1           0       -3.847798    1.529391   -1.378412
     18          1           0       -4.949937    1.982385    0.790505
     19          1           0       -5.499415    0.313018    0.862893
     20          6           0       -5.202346    1.110977    0.193239
     21          6           0       -4.038273    0.698992   -0.701835
     22          1           0       -4.631076   -1.378317   -0.919629
     23          6           0       -4.382849   -0.525306   -1.544368
     24          1           0       -3.575474   -0.818019   -2.210493
     25          8           0       -3.610892   -1.067357    1.576744
     26          6           0       -2.712482    0.545633    0.068181
     27          1           0       -6.057572    1.367078   -0.423951
     28          7           0       -1.528303    0.623613   -0.802378
     29          6           0       -2.558622   -0.703187    0.908936
     30          8           0       -1.503306   -1.300639    0.992900
     31          1           0       -3.413981   -1.834691    2.121211
     32          1           0       -5.245389   -0.310565   -2.166152
     33          8           0        0.359017    2.917918   -0.836247
     34          8           0       -0.146140   -2.195741   -1.759936
     35         17           0        0.326467    1.354527    1.895702
     36          1           0       -0.712083   -2.280269   -2.522929
     37          1           0        0.417332    2.805986    0.118403
     38          1           0        0.422315    3.851926   -1.012069
     39          1           0       -0.035995   -3.084721   -1.432232
     40          1           0        2.967474    1.169601    0.825839
     41          1           0        3.462591   -0.599416   -1.581864
     42          8           0        3.497234   -2.353951    0.354923
     43          1           0        4.315082   -2.146405   -0.095286
     44          1           0       -2.631807    1.357030    0.787599
     45          1           0       -1.739379    0.235030   -1.709340
     46          1           0       -1.254114    1.587077   -0.952387
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4743271      0.1660509      0.1523901
 Leave Link  202 at Tue Jul 13 11:10:43 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2648.2993190090 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3024
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.10D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     210
 GePol: Fraction of low-weight points (<1% of avg)   =       6.94%
 GePol: Cavity surface area                          =    398.125 Ang**2
 GePol: Cavity volume                                =    450.831 Ang**3
 Leave Link  301 at Tue Jul 13 11:10:43 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.69D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   665   665   665   665   666 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Tue Jul 13 11:10:46 2021, MaxMem=  4294967296 cpu:        34.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 13 11:10:46 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.72787629898    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Tue Jul 13 11:10:52 2021, MaxMem=  4294967296 cpu:        91.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    27433728.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   3017.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.18D-15 for   2230   1456.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.66D-15 for   3019.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.36D-11 for   2458   2444.
 E= -3056.37466781789    
 DIIS: error= 5.80D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3056.37466781789     IErMin= 1 ErrMin= 5.80D-02
 ErrMax= 5.80D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D+01 BMatP= 1.57D+01
 IDIUse=3 WtCom= 4.20D-01 WtEn= 5.80D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.122 Goal=   None    Shift=    0.000
 Gap=     0.398 Goal=   None    Shift=    0.000
 GapD=    0.398 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=2.53D-02 MaxDP=6.92D+00              OVMax= 7.71D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.10D-03    CP:  1.14D+00
 E= -3056.96570516240     Delta-E=       -0.591037344518 Rises=F Damp=T
 DIIS: error= 2.41D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3056.96570516240     IErMin= 2 ErrMin= 2.41D-02
 ErrMax= 2.41D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D+00 BMatP= 1.57D+01
 IDIUse=3 WtCom= 7.59D-01 WtEn= 2.41D-01
 Coeff-Com: -0.427D+00 0.143D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.324D+00 0.132D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.000 Goal=   None    Shift=    0.000
 RMSDP=5.77D-03 MaxDP=1.21D+00 DE=-5.91D-01 OVMax= 5.10D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.13D-03    CP:  1.04D+00  9.30D-01
 E= -3057.86986785442     Delta-E=       -0.904162692019 Rises=F Damp=F
 DIIS: error= 6.76D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.86986785442     IErMin= 3 ErrMin= 6.76D-03
 ErrMax= 6.76D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-01 BMatP= 3.23D+00
 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.76D-02
 Coeff-Com: -0.396D-01 0.271D+00 0.769D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.369D-01 0.252D+00 0.785D+00
 Gap=     0.370 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=2.43D-03 MaxDP=3.91D-01 DE=-9.04D-01 OVMax= 5.66D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.27D-03    CP:  1.06D+00  8.04D-01  9.53D-01
 E= -3057.93231556654     Delta-E=       -0.062447712118 Rises=F Damp=F
 DIIS: error= 3.72D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.93231556654     IErMin= 4 ErrMin= 3.72D-03
 ErrMax= 3.72D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-01 BMatP= 4.17D-01
 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.72D-02
 Coeff-Com: -0.850D-02 0.254D-01 0.366D+00 0.617D+00
 Coeff-En:   0.000D+00 0.000D+00 0.165D+00 0.835D+00
 Coeff:     -0.818D-02 0.244D-01 0.359D+00 0.625D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.52D-04 MaxDP=1.19D-01 DE=-6.24D-02 OVMax= 2.01D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.69D-04    CP:  1.07D+00  8.59D-01  1.00D+00  8.93D-01
 E= -3057.95682194255     Delta-E=       -0.024506376013 Rises=F Damp=F
 DIIS: error= 1.25D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.95682194255     IErMin= 5 ErrMin= 1.25D-03
 ErrMax= 1.25D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-03 BMatP= 1.47D-01
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02
 Coeff-Com: -0.159D-01 0.186D-01 0.105D+00 0.243D+00 0.649D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.157D-01 0.184D-01 0.104D+00 0.240D+00 0.654D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.18D-04 MaxDP=9.16D-02 DE=-2.45D-02 OVMax= 8.41D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.38D-04    CP:  1.06D+00  8.66D-01  9.86D-01  8.68D-01  7.65D-01
 E= -3057.95823238620     Delta-E=       -0.001410443650 Rises=F Damp=F
 DIIS: error= 5.82D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.95823238620     IErMin= 6 ErrMin= 5.82D-04
 ErrMax= 5.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 8.11D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.82D-03
 Coeff-Com: -0.130D-01 0.163D-01-0.617D-02 0.827D-02 0.274D+00 0.720D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.129D-01 0.162D-01-0.614D-02 0.823D-02 0.273D+00 0.722D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.99D-04 MaxDP=7.04D-02 DE=-1.41D-03 OVMax= 5.43D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.71D-05    CP:  1.07D+00  8.84D-01  9.90D-01  8.93D-01  8.30D-01
                    CP:  9.03D-01
 E= -3057.95855001758     Delta-E=       -0.000317631380 Rises=F Damp=F
 DIIS: error= 2.05D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.95855001758     IErMin= 7 ErrMin= 2.05D-04
 ErrMax= 2.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 1.49D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03
 Coeff-Com: -0.360D-02 0.485D-02-0.196D-01-0.365D-01-0.179D-01 0.234D+00
 Coeff-Com:  0.839D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.360D-02 0.484D-02-0.196D-01-0.364D-01-0.179D-01 0.233D+00
 Coeff:      0.840D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.97D-05 MaxDP=3.41D-02 DE=-3.18D-04 OVMax= 3.70D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.32D-05    CP:  1.07D+00  8.93D-01  9.89D-01  9.07D-01  8.50D-01
                    CP:  9.76D-01  1.26D+00
 E= -3057.95861145417     Delta-E=       -0.000061436584 Rises=F Damp=F
 DIIS: error= 1.25D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.95861145417     IErMin= 8 ErrMin= 1.25D-04
 ErrMax= 1.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 1.57D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
 Coeff-Com:  0.188D-02-0.259D-02-0.384D-02-0.109D-01-0.700D-01-0.912D-01
 Coeff-Com:  0.300D+00 0.877D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.188D-02-0.259D-02-0.384D-02-0.109D-01-0.699D-01-0.911D-01
 Coeff:      0.300D+00 0.877D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.35D-05 MaxDP=4.17D-03 DE=-6.14D-05 OVMax= 2.14D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.62D-05    CP:  1.07D+00  8.97D-01  9.87D-01  9.06D-01  8.48D-01
                    CP:  1.03D+00  1.40D+00  1.07D+00
 E= -3057.95862496029     Delta-E=       -0.000013506120 Rises=F Damp=F
 DIIS: error= 4.55D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.95862496029     IErMin= 9 ErrMin= 4.55D-05
 ErrMax= 4.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-06 BMatP= 2.65D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.298D-03-0.253D-03 0.777D-03 0.397D-03-0.110D-01-0.327D-01
 Coeff-Com: -0.310D-02 0.225D+00 0.821D+00
 Coeff:      0.298D-03-0.253D-03 0.777D-03 0.397D-03-0.110D-01-0.327D-01
 Coeff:     -0.310D-02 0.225D+00 0.821D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.53D-06 MaxDP=1.98D-03 DE=-1.35D-05 OVMax= 4.79D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.79D-06    CP:  1.07D+00  8.97D-01  9.88D-01  9.05D-01  8.41D-01
                    CP:  1.02D+00  1.44D+00  1.17D+00  1.05D+00
 E= -3057.95862665324     Delta-E=       -0.000001692949 Rises=F Damp=F
 DIIS: error= 3.88D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.95862665324     IErMin=10 ErrMin= 3.88D-05
 ErrMax= 3.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 3.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.323D-03 0.491D-03 0.164D-02 0.339D-02 0.821D-02-0.311D-02
 Coeff-Com: -0.678D-01-0.628D-01 0.263D+00 0.857D+00
 Coeff:     -0.323D-03 0.491D-03 0.164D-02 0.339D-02 0.821D-02-0.311D-02
 Coeff:     -0.678D-01-0.628D-01 0.263D+00 0.857D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.10D-06 MaxDP=1.32D-03 DE=-1.69D-06 OVMax= 5.05D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.56D-06    CP:  1.07D+00  8.97D-01  9.88D-01  9.04D-01  8.40D-01
                    CP:  1.02D+00  1.45D+00  1.25D+00  1.19D+00  1.22D+00
 E= -3057.95862771035     Delta-E=       -0.000001057118 Rises=F Damp=F
 DIIS: error= 3.28D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.95862771035     IErMin=11 ErrMin= 3.28D-05
 ErrMax= 3.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-07 BMatP= 1.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-03 0.220D-03 0.179D-03 0.650D-03 0.283D-02 0.314D-02
 Coeff-Com: -0.131D-01-0.523D-01-0.123D+00 0.130D+00 0.105D+01
 Coeff:     -0.167D-03 0.220D-03 0.179D-03 0.650D-03 0.283D-02 0.314D-02
 Coeff:     -0.131D-01-0.523D-01-0.123D+00 0.130D+00 0.105D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.22D-06 MaxDP=1.21D-03 DE=-1.06D-06 OVMax= 5.51D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.53D-06    CP:  1.07D+00  8.97D-01  9.88D-01  9.05D-01  8.39D-01
                    CP:  1.02D+00  1.46D+00  1.29D+00  1.28D+00  1.34D+00
                    CP:  1.35D+00
 E= -3057.95862848621     Delta-E=       -0.000000775856 Rises=F Damp=F
 DIIS: error= 2.82D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.95862848621     IErMin=12 ErrMin= 2.82D-05
 ErrMax= 2.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-07 BMatP= 5.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03-0.173D-03-0.567D-03-0.108D-02-0.152D-02 0.337D-02
 Coeff-Com:  0.200D-01-0.154D-02-0.113D+00-0.298D+00 0.336D+00 0.106D+01
 Coeff:      0.104D-03-0.173D-03-0.567D-03-0.108D-02-0.152D-02 0.337D-02
 Coeff:      0.200D-01-0.154D-02-0.113D+00-0.298D+00 0.336D+00 0.106D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.87D-06 MaxDP=2.34D-04 DE=-7.76D-07 OVMax= 5.82D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.31D-06    CP:  1.07D+00  8.97D-01  9.88D-01  9.05D-01  8.39D-01
                    CP:  1.02D+00  1.46D+00  1.30D+00  1.30D+00  1.46D+00
                    CP:  1.58D+00  1.40D+00
 E= -3057.95862915153     Delta-E=       -0.000000665318 Rises=F Damp=F
 DIIS: error= 2.33D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.95862915153     IErMin=13 ErrMin= 2.33D-05
 ErrMax= 2.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-07 BMatP= 3.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.204D-03-0.288D-03-0.363D-03-0.960D-03-0.176D-02 0.121D-02
 Coeff-Com:  0.170D-01 0.317D-01 0.575D-01-0.191D+00-0.740D+00 0.293D+00
 Coeff-Com:  0.153D+01
 Coeff:      0.204D-03-0.288D-03-0.363D-03-0.960D-03-0.176D-02 0.121D-02
 Coeff:      0.170D-01 0.317D-01 0.575D-01-0.191D+00-0.740D+00 0.293D+00
 Coeff:      0.153D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.87D-06 MaxDP=4.02D-04 DE=-6.65D-07 OVMax= 9.31D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.18D-06    CP:  1.07D+00  8.97D-01  9.88D-01  9.05D-01  8.39D-01
                    CP:  1.01D+00  1.46D+00  1.31D+00  1.30D+00  1.56D+00
                    CP:  1.88D+00  2.31D+00  2.12D+00
 E= -3057.95862996635     Delta-E=       -0.000000814826 Rises=F Damp=F
 DIIS: error= 1.55D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.95862996635     IErMin=14 ErrMin= 1.55D-05
 ErrMax= 1.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 2.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-04 0.658D-04 0.207D-03 0.278D-03 0.102D-03-0.159D-02
 Coeff-Com: -0.548D-02 0.170D-01 0.746D-01 0.154D+00-0.581D+00-0.791D+00
 Coeff-Com:  0.728D+00 0.141D+01
 Coeff:     -0.226D-04 0.658D-04 0.207D-03 0.278D-03 0.102D-03-0.159D-02
 Coeff:     -0.548D-02 0.170D-01 0.746D-01 0.154D+00-0.581D+00-0.791D+00
 Coeff:      0.728D+00 0.141D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.90D-06 MaxDP=3.20D-04 DE=-8.15D-07 OVMax= 1.12D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.26D-06    CP:  1.07D+00  8.97D-01  9.88D-01  9.05D-01  8.39D-01
                    CP:  1.01D+00  1.46D+00  1.32D+00  1.31D+00  1.58D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  1.72D+00
 E= -3057.95863052773     Delta-E=       -0.000000561371 Rises=F Damp=F
 DIIS: error= 6.09D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.95863052773     IErMin=15 ErrMin= 6.09D-06
 ErrMax= 6.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 1.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.423D-04 0.699D-04 0.204D-03 0.409D-03-0.468D-03-0.316D-02
 Coeff-Com: -0.501D-02 0.660D-02 0.174D-01 0.803D-01-0.152D-01-0.301D+00
 Coeff-Com: -0.202D+00 0.400D+00 0.102D+01
 Coeff:     -0.423D-04 0.699D-04 0.204D-03 0.409D-03-0.468D-03-0.316D-02
 Coeff:     -0.501D-02 0.660D-02 0.174D-01 0.803D-01-0.152D-01-0.301D+00
 Coeff:     -0.202D+00 0.400D+00 0.102D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.57D-06 MaxDP=4.34D-04 DE=-5.61D-07 OVMax= 4.69D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.95D-07    CP:  1.07D+00  8.97D-01  9.88D-01  9.05D-01  8.39D-01
                    CP:  1.01D+00  1.46D+00  1.33D+00  1.31D+00  1.60D+00
                    CP:  2.28D+00  3.00D+00  3.00D+00  2.15D+00  1.65D+00
 E= -3057.95863062820     Delta-E=       -0.000000100471 Rises=F Damp=F
 DIIS: error= 2.35D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.95863062820     IErMin=16 ErrMin= 2.35D-06
 ErrMax= 2.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-09 BMatP= 3.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-04 0.163D-04 0.732D-05 0.651D-04-0.192D-03-0.712D-03
 Coeff-Com: -0.415D-03-0.336D-02-0.135D-01-0.186D-01 0.166D+00 0.144D+00
 Coeff-Com: -0.287D+00-0.321D+00 0.347D+00 0.987D+00
 Coeff:     -0.144D-04 0.163D-04 0.732D-05 0.651D-04-0.192D-03-0.712D-03
 Coeff:     -0.415D-03-0.336D-02-0.135D-01-0.186D-01 0.166D+00 0.144D+00
 Coeff:     -0.287D+00-0.321D+00 0.347D+00 0.987D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.41D-07 MaxDP=6.38D-05 DE=-1.00D-07 OVMax= 1.85D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.12D-07    CP:  1.07D+00  8.97D-01  9.88D-01  9.05D-01  8.39D-01
                    CP:  1.01D+00  1.46D+00  1.33D+00  1.32D+00  1.59D+00
                    CP:  2.32D+00  3.00D+00  3.00D+00  2.34D+00  1.95D+00
                    CP:  1.25D+00
 E= -3057.95863064769     Delta-E=       -0.000000019492 Rises=F Damp=F
 DIIS: error= 1.81D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.95863064769     IErMin=17 ErrMin= 1.81D-06
 ErrMax= 1.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 9.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-04-0.173D-04-0.235D-04-0.524D-04 0.181D-03 0.602D-03
 Coeff-Com:  0.417D-03-0.169D-02-0.131D-02-0.811D-02 0.897D-02 0.509D-01
 Coeff-Com:  0.206D-01-0.925D-01-0.164D+00 0.745D-01 0.111D+01
 Coeff:      0.101D-04-0.173D-04-0.235D-04-0.524D-04 0.181D-03 0.602D-03
 Coeff:      0.417D-03-0.169D-02-0.131D-02-0.811D-02 0.897D-02 0.509D-01
 Coeff:      0.206D-01-0.925D-01-0.164D+00 0.745D-01 0.111D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.28D-07 MaxDP=5.15D-05 DE=-1.95D-08 OVMax= 5.16D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.60D-07    CP:  1.07D+00  8.97D-01  9.88D-01  9.05D-01  8.39D-01
                    CP:  1.01D+00  1.46D+00  1.33D+00  1.32D+00  1.59D+00
                    CP:  2.33D+00  3.00D+00  3.00D+00  2.37D+00  2.06D+00
                    CP:  1.27D+00  1.71D+00
 E= -3057.95863065234     Delta-E=       -0.000000004648 Rises=F Damp=F
 DIIS: error= 1.69D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.95863065234     IErMin=18 ErrMin= 1.69D-06
 ErrMax= 1.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 2.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-05-0.191D-05-0.172D-04-0.447D-04 0.168D-03 0.573D-03
 Coeff-Com:  0.234D-03-0.498D-03-0.115D-03 0.277D-02-0.343D-01-0.295D-01
 Coeff-Com:  0.806D-01 0.734D-01-0.138D+00-0.299D+00 0.227D+00 0.112D+01
 Coeff:      0.188D-05-0.191D-05-0.172D-04-0.447D-04 0.168D-03 0.573D-03
 Coeff:      0.234D-03-0.498D-03-0.115D-03 0.277D-02-0.343D-01-0.295D-01
 Coeff:      0.806D-01 0.734D-01-0.138D+00-0.299D+00 0.227D+00 0.112D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.45D-07 MaxDP=4.38D-05 DE=-4.65D-09 OVMax= 3.68D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.42D-08    CP:  1.07D+00  8.97D-01  9.88D-01  9.05D-01  8.39D-01
                    CP:  1.01D+00  1.46D+00  1.33D+00  1.32D+00  1.59D+00
                    CP:  2.32D+00  3.00D+00  3.00D+00  2.37D+00  2.10D+00
                    CP:  1.34D+00  2.26D+00  1.59D+00
 E= -3057.95863065543     Delta-E=       -0.000000003090 Rises=F Damp=F
 DIIS: error= 1.52D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3057.95863065543     IErMin=19 ErrMin= 1.52D-06
 ErrMax= 1.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-10 BMatP= 1.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-05 0.406D-05 0.972D-05 0.198D-04-0.696D-04-0.208D-03
 Coeff-Com: -0.211D-04 0.922D-03 0.187D-02 0.854D-03-0.101D-01-0.223D-01
 Coeff-Com:  0.683D-02 0.446D-01 0.389D-01-0.591D-01-0.411D+00 0.147D+00
 Coeff-Com:  0.126D+01
 Coeff:     -0.235D-05 0.406D-05 0.972D-05 0.198D-04-0.696D-04-0.208D-03
 Coeff:     -0.211D-04 0.922D-03 0.187D-02 0.854D-03-0.101D-01-0.223D-01
 Coeff:      0.683D-02 0.446D-01 0.389D-01-0.591D-01-0.411D+00 0.147D+00
 Coeff:      0.126D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.87D-07 MaxDP=3.85D-05 DE=-3.09D-09 OVMax= 3.28D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.44D-08    CP:  1.07D+00  8.97D-01  9.88D-01  9.05D-01  8.39D-01
                    CP:  1.01D+00  1.46D+00  1.33D+00  1.32D+00  1.59D+00
                    CP:  2.33D+00  3.00D+00  3.00D+00  2.36D+00  2.12D+00
                    CP:  1.36D+00  2.67D+00  2.08D+00  1.54D+00
 E= -3057.95863065777     Delta-E=       -0.000000002343 Rises=F Damp=F
 DIIS: error= 1.31D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95863065777     IErMin=20 ErrMin= 1.31D-06
 ErrMax= 1.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-10 BMatP= 8.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-05 0.196D-05 0.786D-05 0.210D-04-0.128D-03-0.381D-03
 Coeff-Com: -0.884D-04 0.493D-03 0.471D-03-0.265D-02 0.162D-01 0.138D-01
 Coeff-Com: -0.387D-01-0.360D-01 0.780D-01 0.159D+00-0.174D+00-0.633D+00
 Coeff-Com:  0.157D+00 0.146D+01
 Coeff:     -0.142D-05 0.196D-05 0.786D-05 0.210D-04-0.128D-03-0.381D-03
 Coeff:     -0.884D-04 0.493D-03 0.471D-03-0.265D-02 0.162D-01 0.138D-01
 Coeff:     -0.387D-01-0.360D-01 0.780D-01 0.159D+00-0.174D+00-0.633D+00
 Coeff:      0.157D+00 0.146D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.93D-07 MaxDP=3.57D-05 DE=-2.34D-09 OVMax= 3.69D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3057.95863065956     Delta-E=       -0.000000001794 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95863065956     IErMin=20 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-10 BMatP= 5.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.573D-06-0.431D-07 0.113D-05 0.780D-04 0.119D-03-0.274D-03
 Coeff-Com: -0.918D-03-0.104D-02 0.294D-02 0.137D-01 0.161D-01-0.185D-01
 Coeff-Com: -0.478D-01-0.550D-02 0.964D-01 0.336D+00-0.327D+00-0.118D+01
 Coeff-Com:  0.400D+00 0.171D+01
 Coeff:     -0.573D-06-0.431D-07 0.113D-05 0.780D-04 0.119D-03-0.274D-03
 Coeff:     -0.918D-03-0.104D-02 0.294D-02 0.137D-01 0.161D-01-0.185D-01
 Coeff:     -0.478D-01-0.550D-02 0.964D-01 0.336D+00-0.327D+00-0.118D+01
 Coeff:      0.400D+00 0.171D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.58D-07 MaxDP=3.45D-05 DE=-1.79D-09 OVMax= 5.51D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.47D-07    CP:  1.00D+00
 E= -3057.95863066197     Delta-E=       -0.000000002404 Rises=F Damp=F
 DIIS: error= 6.57D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95863066197     IErMin=20 ErrMin= 6.57D-07
 ErrMax= 6.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 3.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.926D-05-0.187D-04 0.101D-03 0.323D-03 0.455D-04-0.713D-03
 Coeff-Com: -0.179D-02 0.158D-02-0.328D-02-0.564D-02 0.175D-01 0.156D-01
 Coeff-Com: -0.465D-01-0.949D-01 0.132D+00 0.421D+00-0.203D+00-0.961D+00
 Coeff-Com:  0.793D-01 0.165D+01
 Coeff:     -0.926D-05-0.187D-04 0.101D-03 0.323D-03 0.455D-04-0.713D-03
 Coeff:     -0.179D-02 0.158D-02-0.328D-02-0.564D-02 0.175D-01 0.156D-01
 Coeff:     -0.465D-01-0.949D-01 0.132D+00 0.421D+00-0.203D+00-0.961D+00
 Coeff:      0.793D-01 0.165D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.29D-07 MaxDP=3.40D-05 DE=-2.40D-09 OVMax= 4.97D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.95D-08    CP:  1.00D+00  1.84D+00
 E= -3057.95863066301     Delta-E=       -0.000000001040 Rises=F Damp=F
 DIIS: error= 3.06D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95863066301     IErMin=20 ErrMin= 3.06D-07
 ErrMax= 3.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-11 BMatP= 1.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-05-0.162D-04-0.865D-05 0.760D-04 0.186D-03 0.379D-03
 Coeff-Com: -0.122D-02-0.484D-02-0.775D-02 0.850D-02 0.221D-01-0.422D-02
 Coeff-Com: -0.495D-01-0.126D+00 0.212D+00 0.458D+00-0.341D+00-0.720D+00
 Coeff-Com:  0.331D+00 0.122D+01
 Coeff:      0.115D-05-0.162D-04-0.865D-05 0.760D-04 0.186D-03 0.379D-03
 Coeff:     -0.122D-02-0.484D-02-0.775D-02 0.850D-02 0.221D-01-0.422D-02
 Coeff:     -0.495D-01-0.126D+00 0.212D+00 0.458D+00-0.341D+00-0.720D+00
 Coeff:      0.331D+00 0.122D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=1.99D-05 DE=-1.04D-09 OVMax= 2.50D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.88D-08    CP:  1.00D+00  2.23D+00  1.69D+00
 E= -3057.95863066337     Delta-E=       -0.000000000366 Rises=F Damp=F
 DIIS: error= 1.31D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95863066337     IErMin=20 ErrMin= 1.31D-07
 ErrMax= 1.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 4.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.255D-04-0.496D-04 0.651D-04 0.159D-03 0.477D-03-0.117D-02
 Coeff-Com: -0.104D-02-0.135D-02 0.228D-03 0.492D-02 0.528D-02 0.201D-02
 Coeff-Com: -0.696D-01-0.830D-02 0.193D+00 0.977D-01-0.261D+00-0.278D+00
 Coeff-Com:  0.401D+00 0.916D+00
 Coeff:     -0.255D-04-0.496D-04 0.651D-04 0.159D-03 0.477D-03-0.117D-02
 Coeff:     -0.104D-02-0.135D-02 0.228D-03 0.492D-02 0.528D-02 0.201D-02
 Coeff:     -0.696D-01-0.830D-02 0.193D+00 0.977D-01-0.261D+00-0.278D+00
 Coeff:      0.401D+00 0.916D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.40D-08 MaxDP=7.94D-06 DE=-3.66D-10 OVMax= 7.86D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.41D-08    CP:  1.00D+00  2.36D+00  1.95D+00  1.22D+00
 E= -3057.95863066326     Delta-E=        0.000000000117 Rises=F Damp=F
 DIIS: error= 8.96D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.95863066337     IErMin=20 ErrMin= 8.96D-08
 ErrMax= 8.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-12 BMatP= 1.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-04-0.851D-05-0.391D-04 0.410D-04-0.457D-04 0.113D-02
 Coeff-Com:  0.144D-02-0.219D-02-0.396D-02 0.249D-02 0.133D-01 0.904D-02
 Coeff-Com: -0.529D-01-0.539D-01 0.113D+00 0.934D-01-0.161D+00-0.182D+00
 Coeff-Com:  0.284D+00 0.939D+00
 Coeff:     -0.113D-04-0.851D-05-0.391D-04 0.410D-04-0.457D-04 0.113D-02
 Coeff:      0.144D-02-0.219D-02-0.396D-02 0.249D-02 0.133D-01 0.904D-02
 Coeff:     -0.529D-01-0.539D-01 0.113D+00 0.934D-01-0.161D+00-0.182D+00
 Coeff:      0.284D+00 0.939D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.11D-08 MaxDP=5.08D-06 DE= 1.17D-10 OVMax= 2.87D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.00D-08    CP:  1.00D+00  2.41D+00  2.03D+00  1.18D+00  1.40D+00
 E= -3057.95863066335     Delta-E=       -0.000000000099 Rises=F Damp=F
 DIIS: error= 8.56D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3057.95863066337     IErMin=20 ErrMin= 8.56D-08
 ErrMax= 8.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-12 BMatP= 6.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.655D-05 0.103D-04-0.126D-03 0.352D-03 0.697D-03 0.357D-03
 Coeff-Com: -0.120D-02-0.193D-02 0.133D-02 0.290D-02 0.139D-01-0.122D-01
 Coeff-Com: -0.507D-01 0.194D-02 0.777D-01 0.413D-01-0.130D+00-0.228D+00
 Coeff-Com:  0.827D-01 0.120D+01
 Coeff:     -0.655D-05 0.103D-04-0.126D-03 0.352D-03 0.697D-03 0.357D-03
 Coeff:     -0.120D-02-0.193D-02 0.133D-02 0.290D-02 0.139D-01-0.122D-01
 Coeff:     -0.507D-01 0.194D-02 0.777D-01 0.413D-01-0.130D+00-0.228D+00
 Coeff:      0.827D-01 0.120D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.22D-08 MaxDP=2.66D-06 DE=-9.91D-11 OVMax= 1.90D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.84D-09    CP:  1.00D+00  2.44D+00  2.05D+00  1.24D+00  1.68D+00
                    CP:  1.28D+00
 E= -3057.95863066326     Delta-E=        0.000000000099 Rises=F Damp=F
 DIIS: error= 7.46D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3057.95863066337     IErMin=20 ErrMin= 7.46D-08
 ErrMax= 7.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 3.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-04-0.611D-04-0.189D-03-0.482D-03-0.229D-03 0.117D-02
 Coeff-Com:  0.157D-02-0.141D-02-0.722D-02-0.683D-02 0.312D-01 0.421D-01
 Coeff-Com: -0.715D-01-0.736D-01 0.100D+00 0.156D+00-0.169D+00-0.689D+00
 Coeff-Com: -0.317D+00 0.200D+01
 Coeff:      0.229D-04-0.611D-04-0.189D-03-0.482D-03-0.229D-03 0.117D-02
 Coeff:      0.157D-02-0.141D-02-0.722D-02-0.683D-02 0.312D-01 0.421D-01
 Coeff:     -0.715D-01-0.736D-01 0.100D+00 0.156D+00-0.169D+00-0.689D+00
 Coeff:     -0.317D+00 0.200D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.47D-08 MaxDP=2.92D-06 DE= 9.91D-11 OVMax= 3.02D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.14D-09    CP:  1.00D+00  2.48D+00  2.08D+00  1.28D+00  1.94D+00
                    CP:  1.49D+00  1.90D+00
 E= -3057.95863066335     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 5.15D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3057.95863066337     IErMin=20 ErrMin= 5.15D-08
 ErrMax= 5.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 2.46D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-03-0.268D-03-0.103D-02-0.104D-02 0.184D-02 0.333D-02
 Coeff-Com: -0.177D-02-0.707D-02-0.185D-01 0.293D-01 0.719D-01-0.413D-01
 Coeff-Com: -0.112D+00 0.175D-01 0.200D+00 0.114D+00-0.429D+00-0.118D+01
 Coeff-Com:  0.826D+00 0.153D+01
 Coeff:      0.136D-03-0.268D-03-0.103D-02-0.104D-02 0.184D-02 0.333D-02
 Coeff:     -0.177D-02-0.707D-02-0.185D-01 0.293D-01 0.719D-01-0.413D-01
 Coeff:     -0.112D+00 0.175D-01 0.200D+00 0.114D+00-0.429D+00-0.118D+01
 Coeff:      0.826D+00 0.153D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.83D-08 MaxDP=3.72D-06 DE=-9.73D-11 OVMax= 3.72D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  5.01D-09    CP:  1.00D+00  2.53D+00  2.10D+00  1.32D+00  2.11D+00
                    CP:  1.71D+00  3.00D+00  2.22D+00
 E= -3057.95863066338     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 2.12D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95863066338     IErMin=20 ErrMin= 2.12D-08
 ErrMax= 2.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-13 BMatP= 1.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.343D-04 0.371D-03-0.163D-03-0.593D-03 0.623D-04 0.548D-03
 Coeff-Com:  0.268D-02-0.292D-02-0.796D-02-0.227D-02 0.283D-01 0.459D-02
 Coeff-Com: -0.493D-01-0.192D-01 0.136D+00 0.198D+00-0.396D+00-0.519D+00
 Coeff-Com:  0.588D+00 0.104D+01
 Coeff:     -0.343D-04 0.371D-03-0.163D-03-0.593D-03 0.623D-04 0.548D-03
 Coeff:      0.268D-02-0.292D-02-0.796D-02-0.227D-02 0.283D-01 0.459D-02
 Coeff:     -0.493D-01-0.192D-01 0.136D+00 0.198D+00-0.396D+00-0.519D+00
 Coeff:      0.588D+00 0.104D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.10D-09 MaxDP=1.86D-06 DE=-3.18D-11 OVMax= 1.81D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  4.18D-09    CP:  1.00D+00  2.55D+00  2.12D+00  1.35D+00  2.17D+00
                    CP:  1.76D+00  3.00D+00  2.86D+00  1.29D+00
 E= -3057.95863066341     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 6.32D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95863066341     IErMin=20 ErrMin= 6.32D-09
 ErrMax= 6.32D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-13 BMatP= 4.40D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-03 0.514D-04-0.536D-03-0.330D-03 0.754D-03 0.226D-02
 Coeff-Com: -0.106D-02-0.732D-02-0.587D-02 0.193D-01 0.101D-01-0.239D-01
 Coeff-Com: -0.314D-01 0.413D-01 0.158D+00 0.633D-01-0.432D+00-0.412D-01
 Coeff-Com:  0.491D+00 0.757D+00
 Coeff:      0.269D-03 0.514D-04-0.536D-03-0.330D-03 0.754D-03 0.226D-02
 Coeff:     -0.106D-02-0.732D-02-0.587D-02 0.193D-01 0.101D-01-0.239D-01
 Coeff:     -0.314D-01 0.413D-01 0.158D+00 0.633D-01-0.432D+00-0.412D-01
 Coeff:      0.491D+00 0.757D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.91D-09 MaxDP=4.70D-07 DE=-2.27D-11 OVMax= 5.95D-07

 Error on total polarization charges =  0.01617
 SCF Done:  E(UBHandHLYP) =  -3057.95863066     A.U. after   30 cycles
            NFock= 30  Conv=0.29D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053163821695D+03 PE=-1.253297238151D+04 EE= 3.773550610138D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 13 11:31:48 2021, MaxMem=  4294967296 cpu:     19962.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.10861240D+03


 **** Warning!!: The largest beta MO coefficient is  0.10944280D+03

 Leave Link  801 at Tue Jul 13 11:31:48 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Tue Jul 13 11:31:52 2021, MaxMem=  4294967296 cpu:        62.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 13 11:31:53 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     218
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 13 11:54:04 2021, MaxMem=  4294967296 cpu:     21214.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.73D+02 1.84D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.21D+01 5.49D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.19D-01 1.19D-01.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 4.08D-03 3.91D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.86D-05 3.47D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 3.36D-07 4.35D-05.
    124 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.84D-09 3.59D-06.
     41 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 2.31D-11 2.34D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 2.19D-13 2.08D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 1.04D-14 4.16D-09.
      2 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 8.77D-16 1.74D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension  1001 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.60 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 13 14:35:57 2021, MaxMem=  4294967296 cpu:    155196.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37697-102.72903 -39.75129 -34.83120 -34.82854
 Alpha  occ. eigenvalues --  -34.79342 -19.77454 -19.77113 -19.73159 -19.73101
 Alpha  occ. eigenvalues --  -19.70701 -19.69274 -14.84930 -14.84785 -10.78073
 Alpha  occ. eigenvalues --  -10.77832 -10.66917 -10.66383 -10.61453 -10.60944
 Alpha  occ. eigenvalues --  -10.58248 -10.57824 -10.57801 -10.57206  -9.80569
 Alpha  occ. eigenvalues --   -7.45459  -7.45390  -7.45358  -4.78090  -3.23343
 Alpha  occ. eigenvalues --   -3.22844  -3.15841  -1.32007  -1.31946  -1.22806
 Alpha  occ. eigenvalues --   -1.22167  -1.18002  -1.16612  -1.08231  -1.07991
 Alpha  occ. eigenvalues --   -0.94143  -0.93713  -0.85710  -0.85018  -0.84422
 Alpha  occ. eigenvalues --   -0.80503  -0.80168  -0.77620  -0.75675  -0.70598
 Alpha  occ. eigenvalues --   -0.69962  -0.67402  -0.66167  -0.65422  -0.64105
 Alpha  occ. eigenvalues --   -0.64028  -0.63248  -0.62179  -0.61332  -0.59558
 Alpha  occ. eigenvalues --   -0.59455  -0.58691  -0.58224  -0.57634  -0.55719
 Alpha  occ. eigenvalues --   -0.55081  -0.54496  -0.53847  -0.53709  -0.53184
 Alpha  occ. eigenvalues --   -0.52626  -0.51764  -0.51140  -0.50360  -0.49882
 Alpha  occ. eigenvalues --   -0.48531  -0.48007  -0.47688  -0.46610  -0.46089
 Alpha  occ. eigenvalues --   -0.45330  -0.45256  -0.44735  -0.43653  -0.43234
 Alpha  occ. eigenvalues --   -0.42637  -0.42323  -0.41730  -0.41465  -0.41248
 Alpha  occ. eigenvalues --   -0.41026  -0.40632  -0.39976  -0.37367  -0.33481
 Alpha  occ. eigenvalues --   -0.33327  -0.32812
 Alpha virt. eigenvalues --   -0.00489   0.00017   0.00791   0.01318   0.01625
 Alpha virt. eigenvalues --    0.01819   0.02467   0.03143   0.03269   0.03988
 Alpha virt. eigenvalues --    0.04378   0.04694   0.04758   0.05207   0.05441
 Alpha virt. eigenvalues --    0.06317   0.06462   0.06855   0.07116   0.07323
 Alpha virt. eigenvalues --    0.07831   0.08178   0.08350   0.08962   0.09451
 Alpha virt. eigenvalues --    0.09774   0.10042   0.10434   0.10676   0.10872
 Alpha virt. eigenvalues --    0.11015   0.11312   0.11838   0.11980   0.12362
 Alpha virt. eigenvalues --    0.12874   0.13249   0.13378   0.13757   0.13993
 Alpha virt. eigenvalues --    0.14120   0.14518   0.14837   0.14889   0.15228
 Alpha virt. eigenvalues --    0.15575   0.15691   0.15971   0.16129   0.16205
 Alpha virt. eigenvalues --    0.16551   0.16761   0.16914   0.17192   0.17577
 Alpha virt. eigenvalues --    0.17641   0.17941   0.18164   0.18475   0.18665
 Alpha virt. eigenvalues --    0.19123   0.19201   0.19591   0.19966   0.20170
 Alpha virt. eigenvalues --    0.20455   0.20794   0.21083   0.21176   0.21446
 Alpha virt. eigenvalues --    0.21619   0.21883   0.22110   0.22544   0.22844
 Alpha virt. eigenvalues --    0.23349   0.23380   0.23644   0.23918   0.24184
 Alpha virt. eigenvalues --    0.24469   0.24675   0.25122   0.25529   0.25732
 Alpha virt. eigenvalues --    0.25962   0.26422   0.26758   0.26971   0.27297
 Alpha virt. eigenvalues --    0.27400   0.27960   0.28279   0.28382   0.28867
 Alpha virt. eigenvalues --    0.29182   0.29499   0.29651   0.29889   0.30239
 Alpha virt. eigenvalues --    0.30547   0.30844   0.31706   0.32326   0.32472
 Alpha virt. eigenvalues --    0.32859   0.32950   0.33238   0.33259   0.34154
 Alpha virt. eigenvalues --    0.34193   0.34307   0.35033   0.35281   0.35719
 Alpha virt. eigenvalues --    0.35980   0.36467   0.36788   0.37193   0.37283
 Alpha virt. eigenvalues --    0.37759   0.37921   0.38211   0.38473   0.38810
 Alpha virt. eigenvalues --    0.39672   0.39943   0.40577   0.41158   0.41433
 Alpha virt. eigenvalues --    0.41719   0.41869   0.42062   0.43177   0.43943
 Alpha virt. eigenvalues --    0.45014   0.45284   0.45974   0.46345   0.46706
 Alpha virt. eigenvalues --    0.47056   0.47363   0.48426   0.49323   0.49782
 Alpha virt. eigenvalues --    0.50313   0.50773   0.51219   0.51402   0.52940
 Alpha virt. eigenvalues --    0.53379   0.54014   0.54085   0.54228   0.55227
 Alpha virt. eigenvalues --    0.55538   0.55976   0.57141   0.57703   0.58130
 Alpha virt. eigenvalues --    0.58966   0.59671   0.60911   0.60974   0.61501
 Alpha virt. eigenvalues --    0.62293   0.62539   0.63259   0.63681   0.63726
 Alpha virt. eigenvalues --    0.64259   0.64861   0.65151   0.65772   0.66145
 Alpha virt. eigenvalues --    0.66438   0.67449   0.68696   0.70259   0.70546
 Alpha virt. eigenvalues --    0.70826   0.71883   0.72680   0.72745   0.73182
 Alpha virt. eigenvalues --    0.74024   0.74700   0.75234   0.75853   0.76006
 Alpha virt. eigenvalues --    0.76402   0.77226   0.77525   0.78063   0.78412
 Alpha virt. eigenvalues --    0.78720   0.79258   0.79311   0.79850   0.80618
 Alpha virt. eigenvalues --    0.80931   0.81743   0.82111   0.82954   0.83548
 Alpha virt. eigenvalues --    0.83967   0.84909   0.85723   0.85942   0.86641
 Alpha virt. eigenvalues --    0.87278   0.88042   0.88326   0.89630   0.90587
 Alpha virt. eigenvalues --    0.91133   0.91407   0.94318   0.97633   0.98892
 Alpha virt. eigenvalues --    0.99726   1.00586   1.02266   1.03172   1.03528
 Alpha virt. eigenvalues --    1.05767   1.06070   1.07469   1.07698   1.09373
 Alpha virt. eigenvalues --    1.09599   1.10717   1.11199   1.13541   1.13882
 Alpha virt. eigenvalues --    1.15392   1.16059   1.18003   1.18395   1.19182
 Alpha virt. eigenvalues --    1.19589   1.20081   1.20675   1.20917   1.21340
 Alpha virt. eigenvalues --    1.22031   1.23319   1.24639   1.24900   1.25827
 Alpha virt. eigenvalues --    1.26476   1.27531   1.28133   1.28913   1.29673
 Alpha virt. eigenvalues --    1.30902   1.31344   1.32074   1.33114   1.33665
 Alpha virt. eigenvalues --    1.34372   1.35180   1.37425   1.39241   1.40676
 Alpha virt. eigenvalues --    1.42169   1.42601   1.43708   1.45015   1.45470
 Alpha virt. eigenvalues --    1.46678   1.49255   1.50883   1.51823   1.52052
 Alpha virt. eigenvalues --    1.53692   1.54187   1.54611   1.54987   1.56125
 Alpha virt. eigenvalues --    1.56885   1.57283   1.57608   1.58322   1.59741
 Alpha virt. eigenvalues --    1.60686   1.62099   1.62584   1.63471   1.63890
 Alpha virt. eigenvalues --    1.64504   1.64875   1.66267   1.67039   1.67196
 Alpha virt. eigenvalues --    1.68437   1.68766   1.68895   1.69591   1.70495
 Alpha virt. eigenvalues --    1.71205   1.71752   1.72970   1.73291   1.74077
 Alpha virt. eigenvalues --    1.74894   1.75845   1.76152   1.76591   1.77531
 Alpha virt. eigenvalues --    1.77834   1.78980   1.79173   1.80151   1.80829
 Alpha virt. eigenvalues --    1.82054   1.83022   1.83862   1.84463   1.85970
 Alpha virt. eigenvalues --    1.86332   1.86495   1.87793   1.88194   1.88679
 Alpha virt. eigenvalues --    1.90166   1.91134   1.91624   1.92771   1.93488
 Alpha virt. eigenvalues --    1.93819   1.94520   1.95147   1.96781   1.97212
 Alpha virt. eigenvalues --    1.99712   2.00179   2.02455   2.03414   2.03851
 Alpha virt. eigenvalues --    2.05029   2.06579   2.07455   2.07826   2.09493
 Alpha virt. eigenvalues --    2.09539   2.11520   2.13975   2.14780   2.15250
 Alpha virt. eigenvalues --    2.16275   2.16429   2.17118   2.17715   2.18863
 Alpha virt. eigenvalues --    2.20041   2.21333   2.21930   2.23419   2.25113
 Alpha virt. eigenvalues --    2.25974   2.26336   2.28337   2.29106   2.29414
 Alpha virt. eigenvalues --    2.30000   2.30435   2.31408   2.32191   2.34193
 Alpha virt. eigenvalues --    2.35746   2.38271   2.38612   2.41612   2.42636
 Alpha virt. eigenvalues --    2.43458   2.45696   2.46100   2.47322   2.48613
 Alpha virt. eigenvalues --    2.50158   2.52901   2.53479   2.54841   2.58643
 Alpha virt. eigenvalues --    2.59946   2.60432   2.61433   2.63411   2.63458
 Alpha virt. eigenvalues --    2.64328   2.64503   2.64933   2.65156   2.65723
 Alpha virt. eigenvalues --    2.66058   2.66674   2.67605   2.68083   2.68724
 Alpha virt. eigenvalues --    2.69786   2.70071   2.71780   2.72662   2.73516
 Alpha virt. eigenvalues --    2.74406   2.75299   2.76217   2.76564   2.77584
 Alpha virt. eigenvalues --    2.79066   2.79399   2.79890   2.81834   2.82471
 Alpha virt. eigenvalues --    2.83905   2.84886   2.85411   2.86422   2.87865
 Alpha virt. eigenvalues --    2.89112   2.89319   2.90658   2.93055   2.93584
 Alpha virt. eigenvalues --    2.95307   2.97388   2.99051   3.00140   3.01340
 Alpha virt. eigenvalues --    3.03314   3.04091   3.04588   3.05827   3.08042
 Alpha virt. eigenvalues --    3.08230   3.09160   3.09480   3.13258   3.13526
 Alpha virt. eigenvalues --    3.14992   3.16161   3.16755   3.17864   3.18793
 Alpha virt. eigenvalues --    3.19505   3.21669   3.22324   3.24343   3.26422
 Alpha virt. eigenvalues --    3.27208   3.28475   3.28744   3.31077   3.31821
 Alpha virt. eigenvalues --    3.32355   3.33253   3.33626   3.35330   3.37601
 Alpha virt. eigenvalues --    3.41104   3.41805   3.43346   3.46082   3.47642
 Alpha virt. eigenvalues --    3.48054   3.48931   3.52029   3.61034   3.61592
 Alpha virt. eigenvalues --    3.66966   3.74076   3.74133   3.76274   3.80675
 Alpha virt. eigenvalues --    3.84750   3.86524   3.88588   3.94052   3.94744
 Alpha virt. eigenvalues --    3.95111   3.95705   3.97549   3.98646   3.99315
 Alpha virt. eigenvalues --    4.00016   4.01216   4.02649   4.03881   4.05720
 Alpha virt. eigenvalues --    4.06317   4.07031   4.07992   4.09321   4.12040
 Alpha virt. eigenvalues --    4.14967   4.15681   4.16750   4.19022   4.23813
 Alpha virt. eigenvalues --    4.25450   4.27896   4.30562   4.38378   4.41897
 Alpha virt. eigenvalues --    4.42820   4.45337   4.47238   4.49504   4.55248
 Alpha virt. eigenvalues --    4.90094   4.92222   4.99744   5.01385   5.18962
 Alpha virt. eigenvalues --    5.21494   5.24951   5.28413   5.30676   5.31065
 Alpha virt. eigenvalues --    5.46502   5.48550   5.59761   5.62107   5.65189
 Alpha virt. eigenvalues --    5.66974   5.84108   5.86641   5.87668   5.89734
 Alpha virt. eigenvalues --    6.13746   6.15608   7.64885   7.69109   7.70459
 Alpha virt. eigenvalues --    7.81802   7.88366  10.15019  10.22715  10.24465
 Alpha virt. eigenvalues --   10.31657  24.21329  24.21824  24.25746  24.27126
 Alpha virt. eigenvalues --   24.28449  24.28922  24.41411  24.42306  24.42581
 Alpha virt. eigenvalues --   24.43387  26.47090  26.65506  26.88484  33.04139
 Alpha virt. eigenvalues --   36.12721  36.13507  43.74134  43.80025  43.86610
 Alpha virt. eigenvalues --   50.49221  50.50330  50.54303  50.55038  50.62295
 Alpha virt. eigenvalues --   50.63249 185.56542 217.29449 982.35729
  Beta  occ. eigenvalues -- -325.37695-102.72906 -39.72115 -34.79424 -34.79311
  Beta  occ. eigenvalues --  -34.78579 -19.77452 -19.77108 -19.72994 -19.72943
  Beta  occ. eigenvalues --  -19.70707 -19.69276 -14.84703 -14.84565 -10.78076
  Beta  occ. eigenvalues --  -10.77836 -10.66922 -10.66388 -10.61453 -10.60940
  Beta  occ. eigenvalues --  -10.58248 -10.57824 -10.57802 -10.57204  -9.80571
  Beta  occ. eigenvalues --   -7.45464  -7.45392  -7.45359  -4.71391  -3.13820
  Beta  occ. eigenvalues --   -3.12802  -3.12714  -1.31907  -1.31845  -1.22579
  Beta  occ. eigenvalues --   -1.21943  -1.18010  -1.16613  -1.07892  -1.07620
  Beta  occ. eigenvalues --   -0.94078  -0.93629  -0.85666  -0.84964  -0.84427
  Beta  occ. eigenvalues --   -0.80495  -0.80164  -0.77359  -0.75525  -0.70567
  Beta  occ. eigenvalues --   -0.69877  -0.66108  -0.65362  -0.65302  -0.64067
  Beta  occ. eigenvalues --   -0.63305  -0.62407  -0.61936  -0.60038  -0.59312
  Beta  occ. eigenvalues --   -0.58573  -0.58196  -0.57287  -0.54613  -0.54061
  Beta  occ. eigenvalues --   -0.53231  -0.53116  -0.52809  -0.52059  -0.51255
  Beta  occ. eigenvalues --   -0.51205  -0.50499  -0.50008  -0.49260  -0.48349
  Beta  occ. eigenvalues --   -0.47966  -0.47373  -0.46647  -0.46127  -0.45302
  Beta  occ. eigenvalues --   -0.45034  -0.44574  -0.43929  -0.43372  -0.42624
  Beta  occ. eigenvalues --   -0.42360  -0.42138  -0.41465  -0.41233  -0.41009
  Beta  occ. eigenvalues --   -0.40787  -0.40238  -0.39536  -0.33332  -0.33080
  Beta  occ. eigenvalues --   -0.32794
  Beta virt. eigenvalues --   -0.02763  -0.00471   0.00063   0.00821   0.01336
  Beta virt. eigenvalues --    0.01633   0.01831   0.02479   0.03171   0.03284
  Beta virt. eigenvalues --    0.03995   0.04394   0.04700   0.04760   0.05215
  Beta virt. eigenvalues --    0.05446   0.06330   0.06477   0.06862   0.07121
  Beta virt. eigenvalues --    0.07333   0.07836   0.08181   0.08353   0.08968
  Beta virt. eigenvalues --    0.09464   0.09779   0.10060   0.10444   0.10695
  Beta virt. eigenvalues --    0.10880   0.11057   0.11324   0.11862   0.11993
  Beta virt. eigenvalues --    0.12368   0.12885   0.13265   0.13402   0.13760
  Beta virt. eigenvalues --    0.14020   0.14131   0.14527   0.14842   0.14895
  Beta virt. eigenvalues --    0.15352   0.15602   0.15710   0.15981   0.16144
  Beta virt. eigenvalues --    0.16222   0.16578   0.16769   0.16929   0.17212
  Beta virt. eigenvalues --    0.17592   0.17675   0.17951   0.18176   0.18481
  Beta virt. eigenvalues --    0.18720   0.19135   0.19228   0.19646   0.19975
  Beta virt. eigenvalues --    0.20206   0.20466   0.20822   0.21092   0.21191
  Beta virt. eigenvalues --    0.21484   0.21645   0.21908   0.22137   0.22553
  Beta virt. eigenvalues --    0.22885   0.23377   0.23408   0.23673   0.23932
  Beta virt. eigenvalues --    0.24218   0.24521   0.24698   0.25153   0.25539
  Beta virt. eigenvalues --    0.25750   0.25984   0.26455   0.26778   0.27001
  Beta virt. eigenvalues --    0.27325   0.27428   0.27980   0.28309   0.28407
  Beta virt. eigenvalues --    0.28897   0.29247   0.29542   0.29681   0.29931
  Beta virt. eigenvalues --    0.30263   0.30573   0.30866   0.31723   0.32345
  Beta virt. eigenvalues --    0.32511   0.32897   0.33006   0.33270   0.33292
  Beta virt. eigenvalues --    0.34188   0.34225   0.34343   0.35062   0.35322
  Beta virt. eigenvalues --    0.35771   0.36000   0.36476   0.36819   0.37204
  Beta virt. eigenvalues --    0.37307   0.37784   0.37982   0.38227   0.38506
  Beta virt. eigenvalues --    0.38865   0.39691   0.39967   0.40595   0.41266
  Beta virt. eigenvalues --    0.41474   0.41740   0.41909   0.42080   0.43206
  Beta virt. eigenvalues --    0.44022   0.45034   0.45335   0.46016   0.46402
  Beta virt. eigenvalues --    0.46773   0.47099   0.47393   0.48484   0.49393
  Beta virt. eigenvalues --    0.49820   0.50323   0.50797   0.51244   0.51461
  Beta virt. eigenvalues --    0.53028   0.53462   0.54073   0.54147   0.54316
  Beta virt. eigenvalues --    0.55308   0.55609   0.56037   0.57181   0.57752
  Beta virt. eigenvalues --    0.58207   0.58999   0.59704   0.60922   0.61023
  Beta virt. eigenvalues --    0.61531   0.62324   0.62583   0.63279   0.63713
  Beta virt. eigenvalues --    0.63747   0.64282   0.64879   0.65174   0.65819
  Beta virt. eigenvalues --    0.66171   0.66466   0.67501   0.68720   0.70290
  Beta virt. eigenvalues --    0.70565   0.70858   0.71894   0.72706   0.72858
  Beta virt. eigenvalues --    0.73195   0.74066   0.74722   0.75245   0.75868
  Beta virt. eigenvalues --    0.76064   0.76442   0.77244   0.77573   0.78091
  Beta virt. eigenvalues --    0.78469   0.78748   0.79275   0.79358   0.79885
  Beta virt. eigenvalues --    0.80760   0.80974   0.81822   0.82132   0.83021
  Beta virt. eigenvalues --    0.83637   0.83996   0.84921   0.85778   0.85955
  Beta virt. eigenvalues --    0.86664   0.87308   0.88056   0.88337   0.90066
  Beta virt. eigenvalues --    0.90637   0.91170   0.91454   0.94402   0.97803
  Beta virt. eigenvalues --    0.98927   0.99796   1.00753   1.02323   1.03363
  Beta virt. eigenvalues --    1.03690   1.05834   1.06131   1.07512   1.07830
  Beta virt. eigenvalues --    1.09563   1.09915   1.10748   1.11285   1.13646
  Beta virt. eigenvalues --    1.13934   1.15479   1.16092   1.18077   1.18427
  Beta virt. eigenvalues --    1.19194   1.19610   1.20114   1.20719   1.20966
  Beta virt. eigenvalues --    1.21455   1.22123   1.23369   1.24671   1.24947
  Beta virt. eigenvalues --    1.25876   1.26563   1.27560   1.28180   1.28950
  Beta virt. eigenvalues --    1.29699   1.30997   1.31369   1.32121   1.33146
  Beta virt. eigenvalues --    1.33728   1.34443   1.35242   1.37477   1.39319
  Beta virt. eigenvalues --    1.40714   1.42214   1.42684   1.43769   1.45201
  Beta virt. eigenvalues --    1.45554   1.46716   1.49321   1.50919   1.51864
  Beta virt. eigenvalues --    1.52149   1.53729   1.54205   1.54638   1.55048
  Beta virt. eigenvalues --    1.56146   1.56916   1.57311   1.57633   1.58414
  Beta virt. eigenvalues --    1.59765   1.60782   1.62216   1.62675   1.63648
  Beta virt. eigenvalues --    1.64026   1.64608   1.64909   1.66296   1.67082
  Beta virt. eigenvalues --    1.67246   1.68586   1.68829   1.68914   1.69610
  Beta virt. eigenvalues --    1.70538   1.71300   1.71890   1.73288   1.73367
  Beta virt. eigenvalues --    1.74426   1.74931   1.75927   1.76206   1.76644
  Beta virt. eigenvalues --    1.77723   1.77873   1.79151   1.79212   1.80210
  Beta virt. eigenvalues --    1.80868   1.82147   1.83056   1.83932   1.84674
  Beta virt. eigenvalues --    1.86015   1.86401   1.86528   1.88065   1.88306
  Beta virt. eigenvalues --    1.88787   1.90207   1.91194   1.91641   1.93048
  Beta virt. eigenvalues --    1.93530   1.93858   1.94561   1.95209   1.96843
  Beta virt. eigenvalues --    1.97403   1.99918   2.00274   2.02584   2.03662
  Beta virt. eigenvalues --    2.03963   2.05201   2.06739   2.07573   2.07941
  Beta virt. eigenvalues --    2.09665   2.09729   2.11653   2.14097   2.14926
  Beta virt. eigenvalues --    2.15280   2.16361   2.16592   2.17203   2.17798
  Beta virt. eigenvalues --    2.18944   2.20098   2.21439   2.21967   2.23532
  Beta virt. eigenvalues --    2.25235   2.26132   2.26421   2.28466   2.29156
  Beta virt. eigenvalues --    2.29579   2.30108   2.30823   2.31899   2.32703
  Beta virt. eigenvalues --    2.34809   2.36187   2.38574   2.39049   2.41684
  Beta virt. eigenvalues --    2.43150   2.43832   2.45968   2.46325   2.47655
  Beta virt. eigenvalues --    2.48837   2.51129   2.53050   2.53564   2.54946
  Beta virt. eigenvalues --    2.58672   2.60002   2.60468   2.61491   2.63434
  Beta virt. eigenvalues --    2.63484   2.64389   2.64549   2.65024   2.65195
  Beta virt. eigenvalues --    2.65765   2.66095   2.66853   2.67653   2.68114
  Beta virt. eigenvalues --    2.68801   2.69872   2.70175   2.71942   2.72865
  Beta virt. eigenvalues --    2.73585   2.74488   2.75351   2.76298   2.76613
  Beta virt. eigenvalues --    2.77603   2.79135   2.79497   2.79969   2.81882
  Beta virt. eigenvalues --    2.82509   2.83966   2.84909   2.85426   2.86469
  Beta virt. eigenvalues --    2.87920   2.89136   2.89391   2.90687   2.93142
  Beta virt. eigenvalues --    2.93628   2.95384   2.97509   2.99130   3.00234
  Beta virt. eigenvalues --    3.01397   3.03432   3.04523   3.04727   3.05932
  Beta virt. eigenvalues --    3.08121   3.08273   3.09234   3.09552   3.13336
  Beta virt. eigenvalues --    3.13595   3.15038   3.16245   3.16802   3.18022
  Beta virt. eigenvalues --    3.18830   3.19860   3.21731   3.22433   3.24412
  Beta virt. eigenvalues --    3.26476   3.27251   3.28503   3.28863   3.31155
  Beta virt. eigenvalues --    3.31879   3.32426   3.33281   3.33722   3.35363
  Beta virt. eigenvalues --    3.37719   3.41238   3.41870   3.43450   3.46126
  Beta virt. eigenvalues --    3.47702   3.48153   3.48995   3.52132   3.61072
  Beta virt. eigenvalues --    3.61619   3.67097   3.74191   3.74276   3.76426
  Beta virt. eigenvalues --    3.80865   3.84831   3.86567   3.88596   3.94055
  Beta virt. eigenvalues --    3.94765   3.95122   3.95709   3.97558   3.98655
  Beta virt. eigenvalues --    3.99342   4.00066   4.01582   4.03062   4.04394
  Beta virt. eigenvalues --    4.06382   4.07834   4.08603   4.09236   4.12188
  Beta virt. eigenvalues --    4.12868   4.15555   4.16695   4.19563   4.21671
  Beta virt. eigenvalues --    4.24291   4.26255   4.28520   4.30913   4.39782
  Beta virt. eigenvalues --    4.42115   4.43379   4.45359   4.47304   4.49962
  Beta virt. eigenvalues --    4.55511   4.90223   4.92353   4.99863   5.01503
  Beta virt. eigenvalues --    5.18960   5.21490   5.24998   5.28502   5.30679
  Beta virt. eigenvalues --    5.31184   5.46811   5.48867   5.59779   5.62143
  Beta virt. eigenvalues --    5.65191   5.66984   5.84188   5.86677   5.87688
  Beta virt. eigenvalues --    5.89736   6.13874   6.15723   7.66747   7.70960
  Beta virt. eigenvalues --    7.72153   7.90264   7.93024  10.18425  10.23353
  Beta virt. eigenvalues --   10.25589  10.35697  24.21328  24.21822  24.25742
  Beta virt. eigenvalues --   24.27125  24.28450  24.28920  24.41411  24.42307
  Beta virt. eigenvalues --   24.42581  24.43387  26.47088  26.65504  26.88481
  Beta virt. eigenvalues --   33.07067  36.12910  36.13695  43.77068  43.81079
  Beta virt. eigenvalues --   43.89709  50.49250  50.50353  50.54302  50.55035
  Beta virt. eigenvalues --   50.62396  50.63361 185.57574 217.29447 982.35922
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   26.064096  -9.230261   0.165359  -0.098991  -0.088588   0.142701
     2  C   -9.230261  12.157491  -0.812694   0.026340  -0.055990   0.027064
     3  C    0.165359  -0.812694   6.540051   0.386304   0.462214   0.303978
     4  H   -0.098991   0.026340   0.386304   0.553001  -0.005903  -0.053833
     5  H   -0.088588  -0.055990   0.462214  -0.005903   0.536410  -0.052267
     6  H    0.142701   0.027064   0.303978  -0.053833  -0.052267   0.549321
     7  C   -0.059884  -0.771228  -0.204000   0.043948  -0.001297  -0.050261
     8  H   -0.043285  -0.124865   0.030414  -0.005072   0.001167  -0.002604
     9  H   -0.055713   0.134508   0.001348  -0.002332   0.001511   0.008048
    10  H   -0.038318  -0.066341   0.009293   0.004579  -0.001312   0.000877
    11  C   -6.124046   2.235978   0.071320  -0.028830   0.028499  -0.031057
    12  O    0.024944  -0.070079   0.014865   0.007247  -0.000052  -0.003600
    13  N   -3.488137   1.086063   0.125072   0.005059   0.018190  -0.032057
    14  H   -0.257283   0.185931  -0.023436   0.002894   0.001035  -0.000824
    15  H    0.024840  -0.051660   0.008594  -0.001328  -0.000865   0.000050
    16  Cu  -1.584504   0.533878  -0.200693   0.004914  -0.011380   0.010743
    17  H    0.003513  -0.000651   0.000032  -0.000002  -0.000002   0.000003
    18  H   -0.000323   0.000171  -0.000021  -0.000002   0.000002  -0.000002
    19  H    0.000132  -0.000123  -0.000006   0.000003  -0.000001   0.000000
    20  C   -0.008767   0.001765  -0.000031   0.000008  -0.000004  -0.000001
    21  C   -0.042241   0.012312   0.000084  -0.000018  -0.000028   0.000027
    22  H    0.000053  -0.000022   0.000052  -0.000002   0.000000   0.000003
    23  C   -0.013690   0.002010   0.000094  -0.000006   0.000013  -0.000028
    24  H   -0.006585   0.000491  -0.000161  -0.000005  -0.000001  -0.000007
    25  O   -0.004036   0.000639  -0.000033  -0.000004   0.000002  -0.000004
    26  C   -0.010065   0.037856   0.017579  -0.002427  -0.000486   0.001257
    27  H   -0.000362   0.000108   0.000005  -0.000001   0.000000   0.000000
    28  N    0.157587  -0.040559  -0.000199  -0.000129  -0.000993   0.001419
    29  C   -0.096081   0.018999  -0.013140   0.000837  -0.000243   0.000296
    30  O   -0.055175   0.013317  -0.000249  -0.000086  -0.000068   0.000090
    31  H   -0.001182   0.000537  -0.000203  -0.000011   0.000004   0.000002
    32  H   -0.000288   0.000054  -0.000002   0.000002   0.000000  -0.000001
    33  O   -0.040464   0.070799   0.012692  -0.000006   0.000859  -0.000168
    34  O    0.186573  -0.025053   0.000324   0.000008   0.000040  -0.000078
    35  Cl  -0.092456   0.034163   0.009460  -0.002986   0.001746  -0.000512
    36  H    0.004792  -0.001118   0.000134   0.000133   0.000012  -0.000011
    37  H    0.026427  -0.009760  -0.007604   0.000159  -0.000153   0.000178
    38  H    0.006530  -0.005170   0.000309   0.000029   0.000038   0.000008
    39  H    0.000747  -0.002625   0.000369  -0.000160   0.000005   0.000009
    40  H   -0.020664   0.636606  -0.149444  -0.020254  -0.016118   0.003664
    41  H    1.268751  -0.233228  -0.052557  -0.002190  -0.003777   0.016221
    42  O    0.051096  -0.064434   0.030426   0.007703   0.006138  -0.008259
    43  H   -0.133005   0.004102   0.064827  -0.003905   0.005331  -0.013578
    44  H    0.026159  -0.006962   0.002193   0.000007  -0.000084   0.000179
    45  H    0.090678  -0.008175   0.001110  -0.000097  -0.000077   0.000280
    46  H   -0.067313   0.008732   0.000284   0.000154   0.000353  -0.000481
               7          8          9         10         11         12
     1  C   -0.059884  -0.043285  -0.055713  -0.038318  -6.124046   0.024944
     2  C   -0.771228  -0.124865   0.134508  -0.066341   2.235978  -0.070079
     3  C   -0.204000   0.030414   0.001348   0.009293   0.071320   0.014865
     4  H    0.043948  -0.005072  -0.002332   0.004579  -0.028830   0.007247
     5  H   -0.001297   0.001167   0.001511  -0.001312   0.028499  -0.000052
     6  H   -0.050261  -0.002604   0.008048   0.000877  -0.031057  -0.003600
     7  C    6.648999   0.459792   0.315700   0.418548  -0.128883   0.019927
     8  H    0.459792   0.603882  -0.060194  -0.014654   0.007018   0.000735
     9  H    0.315700  -0.060194   0.541819  -0.035404  -0.010016  -0.000432
    10  H    0.418548  -0.014654  -0.035404   0.535832   0.012201   0.000416
    11  C   -0.128883   0.007018  -0.010016   0.012201   9.031530   0.307022
    12  O    0.019927   0.000735  -0.000432   0.000416   0.307022   7.734619
    13  N    0.109137   0.006388  -0.001331   0.018610   1.244615   0.041564
    14  H   -0.024834  -0.004335  -0.001124   0.000392  -0.038972  -0.007268
    15  H    0.016529   0.002557   0.005443  -0.000694   0.028875  -0.012602
    16  Cu   0.101955   0.071159  -0.027531   0.003385  -0.726308   0.254807
    17  H   -0.000412  -0.000017   0.000021  -0.000010   0.000529  -0.000009
    18  H   -0.000019  -0.000034   0.000000  -0.000006   0.000324   0.000034
    19  H    0.000035  -0.000011   0.000001   0.000002  -0.000128   0.000026
    20  C    0.000243  -0.000244   0.000005   0.000019  -0.001282  -0.000993
    21  C   -0.001040   0.003954  -0.000340   0.000042  -0.000664  -0.000682
    22  H   -0.000086   0.000009   0.000000  -0.000001   0.001525  -0.000025
    23  C   -0.000209  -0.000079  -0.000010  -0.000014   0.019364   0.003738
    24  H    0.000507   0.000214  -0.000010   0.000014  -0.001994  -0.000386
    25  O    0.000013   0.000001  -0.000001   0.000001   0.003434   0.000726
    26  C   -0.038672  -0.001666   0.000302  -0.000519   0.051780  -0.020963
    27  H   -0.000026   0.000011  -0.000001   0.000000   0.000106  -0.000027
    28  N   -0.000035  -0.014508   0.001766   0.000870  -0.182004  -0.016477
    29  C    0.013524  -0.005610   0.000325   0.000382  -0.186734  -0.052443
    30  O   -0.000247  -0.000283  -0.000017   0.000119  -0.023449  -0.006626
    31  H    0.000077   0.000001   0.000002  -0.000002  -0.002444  -0.000386
    32  H    0.000015  -0.000001  -0.000002   0.000001   0.000565   0.000163
    33  O   -0.022945   0.002361   0.001109  -0.000291   0.004478   0.000128
    34  O   -0.000981  -0.000264   0.000784  -0.000223  -0.024877  -0.007376
    35  Cl   0.006733  -0.017946   0.005843   0.000342   0.198726  -0.007458
    36  H    0.000056  -0.000049  -0.000081   0.000002  -0.011453   0.000925
    37  H   -0.001505   0.011020  -0.001105  -0.000870  -0.023079   0.002139
    38  H    0.002341  -0.006053   0.000849  -0.000112   0.000636  -0.000180
    39  H   -0.000873  -0.000020   0.000007  -0.000006   0.016303   0.000392
    40  H   -0.196307  -0.028208   0.005663  -0.020836   0.035660  -0.002651
    41  H   -0.121309  -0.013315   0.000638   0.000399  -0.369183  -0.003735
    42  O    0.008537  -0.000112  -0.000416   0.000022   0.324384  -0.062807
    43  H    0.018957  -0.000121   0.004470  -0.000284   0.084745   0.008313
    44  H   -0.001904   0.000330   0.000038   0.000164  -0.011919  -0.001863
    45  H   -0.006746  -0.002375   0.000435  -0.000111  -0.016190   0.000087
    46  H    0.008925   0.008920  -0.001167  -0.000020   0.036485   0.004310
              13         14         15         16         17         18
     1  C   -3.488137  -0.257283   0.024840  -1.584504   0.003513  -0.000323
     2  C    1.086063   0.185931  -0.051660   0.533878  -0.000651   0.000171
     3  C    0.125072  -0.023436   0.008594  -0.200693   0.000032  -0.000021
     4  H    0.005059   0.002894  -0.001328   0.004914  -0.000002  -0.000002
     5  H    0.018190   0.001035  -0.000865  -0.011380  -0.000002   0.000002
     6  H   -0.032057  -0.000824   0.000050   0.010743   0.000003  -0.000002
     7  C    0.109137  -0.024834   0.016529   0.101955  -0.000412  -0.000019
     8  H    0.006388  -0.004335   0.002557   0.071159  -0.000017  -0.000034
     9  H   -0.001331  -0.001124   0.005443  -0.027531   0.000021   0.000000
    10  H    0.018610   0.000392  -0.000694   0.003385  -0.000010  -0.000006
    11  C    1.244615  -0.038972   0.028875  -0.726308   0.000529   0.000324
    12  O    0.041564  -0.007268  -0.012602   0.254807  -0.000009   0.000034
    13  N    8.681737   0.189512   0.267459  -1.309898  -0.001849   0.001604
    14  H    0.189512   0.488220  -0.041127   0.202779   0.000249  -0.000011
    15  H    0.267459  -0.041127   0.390012   0.008926   0.000182  -0.000017
    16  Cu  -1.309898   0.202779   0.008926  37.267582   0.025471   0.000083
    17  H   -0.001849   0.000249   0.000182   0.025471   0.522583  -0.009580
    18  H    0.001604  -0.000011  -0.000017   0.000083  -0.009580   0.568010
    19  H   -0.001139   0.000118   0.000021  -0.001532   0.011126  -0.052087
    20  C   -0.003516   0.001629   0.001378  -0.147190  -0.050838   0.397035
    21  C   -0.015368  -0.013932   0.000052   0.309353   0.522979  -0.035277
    22  H    0.001696  -0.000114   0.000089   0.015828   0.006989  -0.001602
    23  C    0.030144  -0.003445  -0.002568   0.091001  -0.063389   0.000910
    24  H   -0.007548  -0.000044   0.001827   0.018902  -0.009147  -0.005915
    25  O    0.001557  -0.000140   0.000398  -0.027384   0.000558   0.002757
    26  C    0.190615  -0.001815   0.011918  -0.402006  -0.098369   0.001478
    27  H    0.000164  -0.000078   0.000022  -0.004661  -0.014431  -0.013867
    28  N   -0.091127   0.042003   0.012192  -1.703519  -0.034533  -0.008962
    29  C   -0.223234   0.041560   0.002766  -1.847376  -0.029285   0.028078
    30  O    0.005187   0.003436   0.001650   0.180831  -0.001375   0.000551
    31  H   -0.000049   0.000141  -0.000059  -0.016797  -0.001264   0.001706
    32  H    0.000912  -0.000196   0.000096   0.009922   0.000138  -0.000266
    33  O    0.018619  -0.007750  -0.001064  -0.101894  -0.000449   0.000307
    34  O   -0.159615  -0.005761   0.026610  -0.004132   0.000750  -0.000113
    35  Cl   0.327527  -0.001141   0.011543  -2.059185   0.001565  -0.000540
    36  H    0.007661   0.001321  -0.008074   0.038410   0.000100   0.000117
    37  H   -0.001296  -0.006620  -0.002033   0.087505  -0.001093  -0.000019
    38  H    0.007258   0.002739  -0.000304  -0.047205  -0.000014   0.000157
    39  H    0.016032   0.000249  -0.000387  -0.043453  -0.000101   0.000000
    40  H   -0.017678  -0.002956  -0.006715  -0.020862  -0.000124   0.000479
    41  H   -0.263471   0.023348  -0.024470   0.000452   0.000185  -0.000025
    42  O   -0.012346  -0.000009  -0.000791  -0.031652  -0.000008  -0.000002
    43  H    0.047933  -0.004302   0.008219  -0.078861   0.000004   0.000002
    44  H   -0.024874   0.004021   0.000031  -0.084234   0.002691  -0.030977
    45  H    0.026608  -0.003614  -0.003810  -0.279086  -0.000873   0.001871
    46  H    0.053016  -0.029912  -0.006038   0.338656   0.002333   0.001397
              19         20         21         22         23         24
     1  C    0.000132  -0.008767  -0.042241   0.000053  -0.013690  -0.006585
     2  C   -0.000123   0.001765   0.012312  -0.000022   0.002010   0.000491
     3  C   -0.000006  -0.000031   0.000084   0.000052   0.000094  -0.000161
     4  H    0.000003   0.000008  -0.000018  -0.000002  -0.000006  -0.000005
     5  H   -0.000001  -0.000004  -0.000028   0.000000   0.000013  -0.000001
     6  H    0.000000  -0.000001   0.000027   0.000003  -0.000028  -0.000007
     7  C    0.000035   0.000243  -0.001040  -0.000086  -0.000209   0.000507
     8  H   -0.000011  -0.000244   0.003954   0.000009  -0.000079   0.000214
     9  H    0.000001   0.000005  -0.000340   0.000000  -0.000010  -0.000010
    10  H    0.000002   0.000019   0.000042  -0.000001  -0.000014   0.000014
    11  C   -0.000128  -0.001282  -0.000664   0.001525   0.019364  -0.001994
    12  O    0.000026  -0.000993  -0.000682  -0.000025   0.003738  -0.000386
    13  N   -0.001139  -0.003516  -0.015368   0.001696   0.030144  -0.007548
    14  H    0.000118   0.001629  -0.013932  -0.000114  -0.003445  -0.000044
    15  H    0.000021   0.001378   0.000052   0.000089  -0.002568   0.001827
    16  Cu  -0.001532  -0.147190   0.309353   0.015828   0.091001   0.018902
    17  H    0.011126  -0.050838   0.522979   0.006989  -0.063389  -0.009147
    18  H   -0.052087   0.397035  -0.035277  -0.001602   0.000910  -0.005915
    19  H    0.538799   0.390889   0.067870   0.004287  -0.022959  -0.001432
    20  C    0.390889   6.110701  -0.346225  -0.020277  -0.365654   0.030315
    21  C    0.067870  -0.346225   9.092859   0.053010  -0.299811  -0.004585
    22  H    0.004287  -0.020277   0.053010   0.512910   0.404311  -0.049614
    23  C   -0.022959  -0.365654  -0.299811   0.404311   6.223579   0.329565
    24  H   -0.001432   0.030315  -0.004585  -0.049614   0.329565   0.610125
    25  O   -0.009306   0.072199  -0.008012   0.004725  -0.017582   0.002584
    26  C   -0.082087  -0.168685  -3.014921   0.052774   0.360052  -0.108380
    27  H   -0.037012   0.412899  -0.089760   0.004119   0.007719   0.001657
    28  N    0.013207   0.115404  -0.247723  -0.035016  -0.013559   0.033864
    29  C   -0.000215   0.478022  -0.423781  -0.109905  -0.453105   0.075455
    30  O   -0.000059  -0.009084   0.030640   0.002850  -0.002929  -0.001216
    31  H   -0.002070  -0.006359   0.001158  -0.005171  -0.002405   0.001100
    32  H    0.006445   0.013646  -0.075214  -0.019502   0.399095  -0.025080
    33  O   -0.000041  -0.000166  -0.024141   0.000054   0.001029  -0.000765
    34  O    0.000181  -0.001281  -0.031831   0.000489   0.002963   0.002962
    35  Cl   0.001299   0.006857  -0.182359   0.000350  -0.002019  -0.003569
    36  H   -0.000052   0.000334   0.002521   0.000327   0.000218  -0.003503
    37  H   -0.000143  -0.002356   0.026360  -0.000298  -0.001436   0.001257
    38  H   -0.000005   0.000239  -0.006713   0.000048   0.000288  -0.000254
    39  H   -0.000034  -0.000233  -0.000314  -0.000019  -0.000552   0.000581
    40  H   -0.000098   0.000320  -0.000522  -0.000110   0.001615  -0.000342
    41  H    0.000014  -0.000288  -0.000591  -0.000018  -0.000900  -0.000218
    42  O    0.000003   0.000001   0.000030  -0.000013  -0.000014   0.000044
    43  H    0.000001  -0.000005  -0.000117   0.000006   0.000151   0.000001
    44  H    0.005228  -0.114925   0.143654   0.003591  -0.000056   0.003698
    45  H   -0.000750  -0.025888  -0.002597  -0.001953   0.007234  -0.010185
    46  H   -0.000289  -0.005268   0.118325   0.001165   0.029870   0.002754
              25         26         27         28         29         30
     1  C   -0.004036  -0.010065  -0.000362   0.157587  -0.096081  -0.055175
     2  C    0.000639   0.037856   0.000108  -0.040559   0.018999   0.013317
     3  C   -0.000033   0.017579   0.000005  -0.000199  -0.013140  -0.000249
     4  H   -0.000004  -0.002427  -0.000001  -0.000129   0.000837  -0.000086
     5  H    0.000002  -0.000486   0.000000  -0.000993  -0.000243  -0.000068
     6  H   -0.000004   0.001257   0.000000   0.001419   0.000296   0.000090
     7  C    0.000013  -0.038672  -0.000026  -0.000035   0.013524  -0.000247
     8  H    0.000001  -0.001666   0.000011  -0.014508  -0.005610  -0.000283
     9  H   -0.000001   0.000302  -0.000001   0.001766   0.000325  -0.000017
    10  H    0.000001  -0.000519   0.000000   0.000870   0.000382   0.000119
    11  C    0.003434   0.051780   0.000106  -0.182004  -0.186734  -0.023449
    12  O    0.000726  -0.020963  -0.000027  -0.016477  -0.052443  -0.006626
    13  N    0.001557   0.190615   0.000164  -0.091127  -0.223234   0.005187
    14  H   -0.000140  -0.001815  -0.000078   0.042003   0.041560   0.003436
    15  H    0.000398   0.011918   0.000022   0.012192   0.002766   0.001650
    16  Cu  -0.027384  -0.402006  -0.004661  -1.703519  -1.847376   0.180831
    17  H    0.000558  -0.098369  -0.014431  -0.034533  -0.029285  -0.001375
    18  H    0.002757   0.001478  -0.013867  -0.008962   0.028078   0.000551
    19  H   -0.009306  -0.082087  -0.037012   0.013207  -0.000215  -0.000059
    20  C    0.072199  -0.168685   0.412899   0.115404   0.478022  -0.009084
    21  C   -0.008012  -3.014921  -0.089760  -0.247723  -0.423781   0.030640
    22  H    0.004725   0.052774   0.004119  -0.035016  -0.109905   0.002850
    23  C   -0.017582   0.360052   0.007719  -0.013559  -0.453105  -0.002929
    24  H    0.002584  -0.108380   0.001657   0.033864   0.075455  -0.001216
    25  O    7.763574   0.094471   0.003008  -0.018572   0.181150  -0.073499
    26  C    0.094471  16.353690   0.079851  -1.673447  -4.915560   0.037313
    27  H    0.003008   0.079851   0.528802  -0.015136  -0.034027   0.000249
    28  N   -0.018572  -1.673447  -0.015136   8.388757   1.431471  -0.003930
    29  C    0.181150  -4.915560  -0.034027   1.431471  11.038868   0.285237
    30  O   -0.073499   0.037313   0.000249  -0.003930   0.285237   7.831412
    31  H    0.226098  -0.113514  -0.001152   0.009693   0.133170  -0.005456
    32  H    0.001401   0.001667  -0.003511   0.003731  -0.007228  -0.000688
    33  O   -0.000077   0.025963  -0.000174   0.050131   0.014544   0.000267
    34  O   -0.000118   0.077830  -0.000021  -0.053824  -0.012990  -0.022248
    35  Cl  -0.002536  -0.029905  -0.000932   0.445952   0.384246   0.026031
    36  H    0.000013  -0.012021  -0.000039   0.001152   0.004068  -0.002552
    37  H    0.000215  -0.025316  -0.000018  -0.020124  -0.018280  -0.000331
    38  H   -0.000040   0.010226  -0.000023   0.007825   0.004874   0.000039
    39  H    0.000262   0.008035   0.000005   0.000417  -0.006884  -0.000728
    40  H    0.000260   0.018331   0.000033  -0.023338  -0.015179  -0.001330
    41  H   -0.000136  -0.007833  -0.000014   0.007458   0.002850  -0.001289
    42  O    0.000000  -0.002411   0.000000   0.000464   0.000499   0.000171
    43  H    0.000024   0.000453   0.000000  -0.001989  -0.002744  -0.000419
    44  H   -0.027292   0.489364   0.002156  -0.002385  -0.180129   0.000650
    45  H   -0.004459   0.095367  -0.000393   0.366566   0.001088   0.000010
    46  H    0.004256  -0.071235   0.001639   0.092147  -0.175914  -0.008706
              31         32         33         34         35         36
     1  C   -0.001182  -0.000288  -0.040464   0.186573  -0.092456   0.004792
     2  C    0.000537   0.000054   0.070799  -0.025053   0.034163  -0.001118
     3  C   -0.000203  -0.000002   0.012692   0.000324   0.009460   0.000134
     4  H   -0.000011   0.000002  -0.000006   0.000008  -0.002986   0.000133
     5  H    0.000004   0.000000   0.000859   0.000040   0.001746   0.000012
     6  H    0.000002  -0.000001  -0.000168  -0.000078  -0.000512  -0.000011
     7  C    0.000077   0.000015  -0.022945  -0.000981   0.006733   0.000056
     8  H    0.000001  -0.000001   0.002361  -0.000264  -0.017946  -0.000049
     9  H    0.000002  -0.000002   0.001109   0.000784   0.005843  -0.000081
    10  H   -0.000002   0.000001  -0.000291  -0.000223   0.000342   0.000002
    11  C   -0.002444   0.000565   0.004478  -0.024877   0.198726  -0.011453
    12  O   -0.000386   0.000163   0.000128  -0.007376  -0.007458   0.000925
    13  N   -0.000049   0.000912   0.018619  -0.159615   0.327527   0.007661
    14  H    0.000141  -0.000196  -0.007750  -0.005761  -0.001141   0.001321
    15  H   -0.000059   0.000096  -0.001064   0.026610   0.011543  -0.008074
    16  Cu  -0.016797   0.009922  -0.101894  -0.004132  -2.059185   0.038410
    17  H   -0.001264   0.000138  -0.000449   0.000750   0.001565   0.000100
    18  H    0.001706  -0.000266   0.000307  -0.000113  -0.000540   0.000117
    19  H   -0.002070   0.006445  -0.000041   0.000181   0.001299  -0.000052
    20  C   -0.006359   0.013646  -0.000166  -0.001281   0.006857   0.000334
    21  C    0.001158  -0.075214  -0.024141  -0.031831  -0.182359   0.002521
    22  H   -0.005171  -0.019502   0.000054   0.000489   0.000350   0.000327
    23  C   -0.002405   0.399095   0.001029   0.002963  -0.002019   0.000218
    24  H    0.001100  -0.025080  -0.000765   0.002962  -0.003569  -0.003503
    25  O    0.226098   0.001401  -0.000077  -0.000118  -0.002536   0.000013
    26  C   -0.113514   0.001667   0.025963   0.077830  -0.029905  -0.012021
    27  H   -0.001152  -0.003511  -0.000174  -0.000021  -0.000932  -0.000039
    28  N    0.009693   0.003731   0.050131  -0.053824   0.445952   0.001152
    29  C    0.133170  -0.007228   0.014544  -0.012990   0.384246   0.004068
    30  O   -0.005456  -0.000688   0.000267  -0.022248   0.026031  -0.002552
    31  H    0.399910  -0.000107   0.000068   0.000489   0.001298   0.000116
    32  H   -0.000107   0.507780  -0.000164  -0.000143  -0.000457   0.000195
    33  O    0.000068  -0.000164   7.995555  -0.000984   0.027164   0.000162
    34  O    0.000489  -0.000143  -0.000984   7.938591   0.003213   0.294055
    35  Cl   0.001298  -0.000457   0.027164   0.003213  18.885880   0.000567
    36  H    0.000116   0.000195   0.000162   0.294055   0.000567   0.395455
    37  H    0.000225   0.000012   0.317142  -0.000869  -0.007283   0.000070
    38  H    0.000012  -0.000028   0.291856   0.000198   0.017076   0.000017
    39  H    0.000055   0.000089  -0.000066   0.320637  -0.000236  -0.030229
    40  H   -0.000079   0.000073  -0.009073   0.001338   0.006063  -0.000151
    41  H   -0.000021  -0.000028  -0.001003  -0.003478  -0.008914   0.002592
    42  O   -0.000023   0.000001   0.000000  -0.001699   0.001184   0.000033
    43  H   -0.000043   0.000006   0.000016   0.000892   0.005564  -0.000578
    44  H    0.000873  -0.004785  -0.001386   0.004313   0.030082  -0.001729
    45  H    0.001232  -0.003109   0.006840   0.011690   0.038756  -0.003881
    46  H   -0.001167   0.001392  -0.020855  -0.004226  -0.063092   0.002136
              37         38         39         40         41         42
     1  C    0.026427   0.006530   0.000747  -0.020664   1.268751   0.051096
     2  C   -0.009760  -0.005170  -0.002625   0.636606  -0.233228  -0.064434
     3  C   -0.007604   0.000309   0.000369  -0.149444  -0.052557   0.030426
     4  H    0.000159   0.000029  -0.000160  -0.020254  -0.002190   0.007703
     5  H   -0.000153   0.000038   0.000005  -0.016118  -0.003777   0.006138
     6  H    0.000178   0.000008   0.000009   0.003664   0.016221  -0.008259
     7  C   -0.001505   0.002341  -0.000873  -0.196307  -0.121309   0.008537
     8  H    0.011020  -0.006053  -0.000020  -0.028208  -0.013315  -0.000112
     9  H   -0.001105   0.000849   0.000007   0.005663   0.000638  -0.000416
    10  H   -0.000870  -0.000112  -0.000006  -0.020836   0.000399   0.000022
    11  C   -0.023079   0.000636   0.016303   0.035660  -0.369183   0.324384
    12  O    0.002139  -0.000180   0.000392  -0.002651  -0.003735  -0.062807
    13  N   -0.001296   0.007258   0.016032  -0.017678  -0.263471  -0.012346
    14  H   -0.006620   0.002739   0.000249  -0.002956   0.023348  -0.000009
    15  H   -0.002033  -0.000304  -0.000387  -0.006715  -0.024470  -0.000791
    16  Cu   0.087505  -0.047205  -0.043453  -0.020862   0.000452  -0.031652
    17  H   -0.001093  -0.000014  -0.000101  -0.000124   0.000185  -0.000008
    18  H   -0.000019   0.000157   0.000000   0.000479  -0.000025  -0.000002
    19  H   -0.000143  -0.000005  -0.000034  -0.000098   0.000014   0.000003
    20  C   -0.002356   0.000239  -0.000233   0.000320  -0.000288   0.000001
    21  C    0.026360  -0.006713  -0.000314  -0.000522  -0.000591   0.000030
    22  H   -0.000298   0.000048  -0.000019  -0.000110  -0.000018  -0.000013
    23  C   -0.001436   0.000288  -0.000552   0.001615  -0.000900  -0.000014
    24  H    0.001257  -0.000254   0.000581  -0.000342  -0.000218   0.000044
    25  O    0.000215  -0.000040   0.000262   0.000260  -0.000136   0.000000
    26  C   -0.025316   0.010226   0.008035   0.018331  -0.007833  -0.002411
    27  H   -0.000018  -0.000023   0.000005   0.000033  -0.000014   0.000000
    28  N   -0.020124   0.007825   0.000417  -0.023338   0.007458   0.000464
    29  C   -0.018280   0.004874  -0.006884  -0.015179   0.002850   0.000499
    30  O   -0.000331   0.000039  -0.000728  -0.001330  -0.001289   0.000171
    31  H    0.000225   0.000012   0.000055  -0.000079  -0.000021  -0.000023
    32  H    0.000012  -0.000028   0.000089   0.000073  -0.000028   0.000001
    33  O    0.317142   0.291856  -0.000066  -0.009073  -0.001003   0.000000
    34  O   -0.000869   0.000198   0.320637   0.001338  -0.003478  -0.001699
    35  Cl  -0.007283   0.017076  -0.000236   0.006063  -0.008914   0.001184
    36  H    0.000070   0.000017  -0.030229  -0.000151   0.002592   0.000033
    37  H    0.437195  -0.016234   0.000120  -0.005180   0.001180   0.000005
    38  H   -0.016234   0.384521   0.000005  -0.000627   0.000518  -0.000025
    39  H    0.000120   0.000005   0.389548   0.000278   0.000645  -0.001280
    40  H   -0.005180  -0.000627   0.000278   0.660209   0.009851   0.001931
    41  H    0.001180   0.000518   0.000645   0.009851   0.482730   0.009736
    42  O    0.000005  -0.000025  -0.001280   0.001931   0.009736   7.641832
    43  H   -0.000448   0.000039   0.000218  -0.002623  -0.048098   0.234091
    44  H    0.001663  -0.001322   0.000388  -0.013609   0.001002   0.000086
    45  H   -0.001690   0.000650   0.004224  -0.000529   0.003572   0.000012
    46  H    0.007903   0.000862  -0.000771   0.005275  -0.004075   0.000262
              43         44         45         46
     1  C   -0.133005   0.026159   0.090678  -0.067313
     2  C    0.004102  -0.006962  -0.008175   0.008732
     3  C    0.064827   0.002193   0.001110   0.000284
     4  H   -0.003905   0.000007  -0.000097   0.000154
     5  H    0.005331  -0.000084  -0.000077   0.000353
     6  H   -0.013578   0.000179   0.000280  -0.000481
     7  C    0.018957  -0.001904  -0.006746   0.008925
     8  H   -0.000121   0.000330  -0.002375   0.008920
     9  H    0.004470   0.000038   0.000435  -0.001167
    10  H   -0.000284   0.000164  -0.000111  -0.000020
    11  C    0.084745  -0.011919  -0.016190   0.036485
    12  O    0.008313  -0.001863   0.000087   0.004310
    13  N    0.047933  -0.024874   0.026608   0.053016
    14  H   -0.004302   0.004021  -0.003614  -0.029912
    15  H    0.008219   0.000031  -0.003810  -0.006038
    16  Cu  -0.078861  -0.084234  -0.279086   0.338656
    17  H    0.000004   0.002691  -0.000873   0.002333
    18  H    0.000002  -0.030977   0.001871   0.001397
    19  H    0.000001   0.005228  -0.000750  -0.000289
    20  C   -0.000005  -0.114925  -0.025888  -0.005268
    21  C   -0.000117   0.143654  -0.002597   0.118325
    22  H    0.000006   0.003591  -0.001953   0.001165
    23  C    0.000151  -0.000056   0.007234   0.029870
    24  H    0.000001   0.003698  -0.010185   0.002754
    25  O    0.000024  -0.027292  -0.004459   0.004256
    26  C    0.000453   0.489364   0.095367  -0.071235
    27  H    0.000000   0.002156  -0.000393   0.001639
    28  N   -0.001989  -0.002385   0.366566   0.092147
    29  C   -0.002744  -0.180129   0.001088  -0.175914
    30  O   -0.000419   0.000650   0.000010  -0.008706
    31  H   -0.000043   0.000873   0.001232  -0.001167
    32  H    0.000006  -0.004785  -0.003109   0.001392
    33  O    0.000016  -0.001386   0.006840  -0.020855
    34  O    0.000892   0.004313   0.011690  -0.004226
    35  Cl   0.005564   0.030082   0.038756  -0.063092
    36  H   -0.000578  -0.001729  -0.003881   0.002136
    37  H   -0.000448   0.001663  -0.001690   0.007903
    38  H    0.000039  -0.001322   0.000650   0.000862
    39  H    0.000218   0.000388   0.004224  -0.000771
    40  H   -0.002623  -0.013609  -0.000529   0.005275
    41  H   -0.048098   0.001002   0.003572  -0.004075
    42  O    0.234091   0.000086   0.000012   0.000262
    43  H    0.455825  -0.000097  -0.000118   0.000420
    44  H   -0.000097   0.565514   0.015993  -0.053222
    45  H   -0.000118   0.015993   0.442437  -0.054015
    46  H    0.000420  -0.053222  -0.054015   0.432600
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.058532   0.026705   0.003864  -0.000952   0.001350  -0.000522
     2  C    0.026705  -0.010839  -0.001367   0.000114  -0.000684  -0.000141
     3  C    0.003864  -0.001367  -0.001796   0.000249   0.000008   0.000586
     4  H   -0.000952   0.000114   0.000249  -0.000116  -0.000015   0.000066
     5  H    0.001350  -0.000684   0.000008  -0.000015  -0.000132   0.000063
     6  H   -0.000522  -0.000141   0.000586   0.000066   0.000063  -0.000037
     7  C    0.004859  -0.004478   0.001501   0.000086  -0.000282   0.000040
     8  H    0.001390  -0.001010   0.000370   0.000068  -0.000033  -0.000005
     9  H    0.000075   0.000334  -0.000520  -0.000026  -0.000004   0.000005
    10  H    0.000274  -0.000606   0.000337   0.000019  -0.000033   0.000034
    11  C    0.033431  -0.007500  -0.001506   0.000812  -0.000315  -0.000069
    12  O    0.009579  -0.003300   0.001028   0.000243  -0.000025   0.000058
    13  N    0.015461  -0.010145  -0.002193   0.000078  -0.000224   0.000010
    14  H   -0.000497   0.000678  -0.000123  -0.000066   0.000022   0.000027
    15  H    0.001003  -0.000150  -0.000624  -0.000012  -0.000002   0.000000
    16  Cu  -0.045623   0.014566   0.000468  -0.000530   0.000269  -0.000172
    17  H   -0.000002   0.000013  -0.000003   0.000000   0.000000   0.000000
    18  H    0.000001  -0.000003   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000016   0.000005   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000122   0.000006  -0.000001  -0.000001   0.000000   0.000000
    21  C    0.000500   0.000010   0.000028   0.000006   0.000000   0.000000
    22  H    0.000038  -0.000005   0.000000   0.000000   0.000000   0.000000
    23  C    0.000047   0.000020   0.000003   0.000001   0.000000   0.000000
    24  H   -0.000081   0.000005  -0.000005   0.000000   0.000000   0.000000
    25  O   -0.000022  -0.000001  -0.000001   0.000000   0.000000   0.000000
    26  C   -0.001471   0.000819  -0.000080   0.000009   0.000002  -0.000008
    27  H    0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    28  N    0.001812   0.000044   0.000028  -0.000018   0.000009   0.000008
    29  C   -0.001608  -0.000361  -0.000090  -0.000047   0.000004   0.000008
    30  O   -0.002324   0.000170  -0.000077  -0.000033   0.000002  -0.000005
    31  H    0.000035  -0.000028   0.000000   0.000000   0.000000   0.000000
    32  H   -0.000013   0.000002   0.000000   0.000000   0.000000   0.000000
    33  O    0.000141  -0.000065   0.000001  -0.000001  -0.000001   0.000002
    34  O   -0.000617   0.000050  -0.000004  -0.000004   0.000000   0.000001
    35  Cl   0.004647  -0.001977  -0.000366  -0.000003  -0.000049   0.000032
    36  H   -0.000135   0.000015   0.000008  -0.000001   0.000000   0.000000
    37  H    0.000318  -0.000231   0.000131   0.000013   0.000002  -0.000003
    38  H    0.000092   0.000013  -0.000021  -0.000003   0.000000   0.000001
    39  H    0.000135  -0.000011   0.000004   0.000000   0.000000  -0.000001
    40  H    0.000008   0.000183  -0.000270  -0.000004   0.000088  -0.000021
    41  H   -0.003957   0.002348   0.000636  -0.000107   0.000109  -0.000128
    42  O   -0.001866  -0.001092   0.000771   0.000045  -0.000012   0.000109
    43  H    0.003211   0.000612  -0.001925   0.000035  -0.000068   0.000008
    44  H    0.000431  -0.000070  -0.000006   0.000005  -0.000001   0.000000
    45  H    0.000283  -0.000108   0.000032  -0.000001  -0.000001   0.000000
    46  H    0.000699  -0.000176   0.000103   0.000015  -0.000005   0.000002
               7          8          9         10         11         12
     1  C    0.004859   0.001390   0.000075   0.000274   0.033431   0.009579
     2  C   -0.004478  -0.001010   0.000334  -0.000606  -0.007500  -0.003300
     3  C    0.001501   0.000370  -0.000520   0.000337  -0.001506   0.001028
     4  H    0.000086   0.000068  -0.000026   0.000019   0.000812   0.000243
     5  H   -0.000282  -0.000033  -0.000004  -0.000033  -0.000315  -0.000025
     6  H    0.000040  -0.000005   0.000005   0.000034  -0.000069   0.000058
     7  C   -0.001783   0.000083   0.000050  -0.000102  -0.000444  -0.000259
     8  H    0.000083  -0.000542   0.000108   0.000074  -0.001609   0.000159
     9  H    0.000050   0.000108  -0.000055  -0.000095   0.000349  -0.000108
    10  H   -0.000102   0.000074  -0.000095   0.000301   0.000098   0.000025
    11  C   -0.000444  -0.001609   0.000349   0.000098  -0.049767  -0.002489
    12  O   -0.000259   0.000159  -0.000108   0.000025  -0.002489   0.085311
    13  N   -0.000020  -0.002555   0.000344  -0.000103  -0.026197  -0.024403
    14  H   -0.000352   0.000949  -0.000215  -0.000033   0.005408  -0.000092
    15  H    0.000191   0.000161  -0.000032  -0.000048   0.000717  -0.001571
    16  Cu   0.001400   0.001784  -0.000233   0.000017   0.044155  -0.021055
    17  H    0.000004   0.000005  -0.000001   0.000000  -0.000021   0.000008
    18  H   -0.000001   0.000000   0.000000   0.000000   0.000013  -0.000004
    19  H    0.000000   0.000001   0.000000   0.000000   0.000011   0.000011
    20  C    0.000000   0.000009   0.000000   0.000000   0.000171  -0.000031
    21  C   -0.000018  -0.000004  -0.000005   0.000004  -0.000128   0.000829
    22  H    0.000000  -0.000002   0.000000   0.000000  -0.000064  -0.000023
    23  C    0.000009  -0.000033   0.000001   0.000001  -0.000629   0.000118
    24  H    0.000004   0.000006   0.000000   0.000000   0.000041  -0.000071
    25  O    0.000001  -0.000002   0.000000   0.000000  -0.000066  -0.000075
    26  C    0.000373  -0.000642   0.000094  -0.000001  -0.012012  -0.002559
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000008   0.000001
    28  N   -0.000390   0.000814  -0.000094  -0.000021   0.008281   0.003315
    29  C   -0.000286   0.000544  -0.000056  -0.000017   0.013932  -0.001599
    30  O    0.000069  -0.000042   0.000013  -0.000003   0.001234  -0.008804
    31  H   -0.000003   0.000002   0.000000   0.000000   0.000142  -0.000120
    32  H    0.000000   0.000000   0.000000   0.000000   0.000012   0.000008
    33  O   -0.000049   0.000060  -0.000008  -0.000002   0.000146   0.000010
    34  O   -0.000025   0.000006  -0.000005  -0.000001   0.000441  -0.000383
    35  Cl  -0.000435  -0.000075  -0.000008  -0.000043  -0.002808  -0.002390
    36  H   -0.000004   0.000004   0.000000   0.000000   0.000433   0.000073
    37  H    0.000057  -0.000083   0.000017   0.000017  -0.000227   0.000145
    38  H   -0.000043   0.000014  -0.000004  -0.000008   0.000063  -0.000032
    39  H    0.000000  -0.000003   0.000002   0.000000  -0.000149  -0.000094
    40  H    0.000416   0.000208  -0.000028   0.000021   0.001167   0.000085
    41  H    0.000197   0.000122   0.000129   0.000014   0.002196   0.000477
    42  O   -0.000013   0.000082  -0.000059   0.000001   0.002427   0.000818
    43  H    0.000002  -0.000068   0.000004  -0.000011  -0.002296  -0.000589
    44  H    0.000039  -0.000075   0.000007   0.000002  -0.000922  -0.000003
    45  H   -0.000033  -0.000045   0.000008  -0.000001  -0.000154  -0.000113
    46  H    0.000003  -0.000199   0.000007   0.000020  -0.001635   0.000818
              13         14         15         16         17         18
     1  C    0.015461  -0.000497   0.001003  -0.045623  -0.000002   0.000001
     2  C   -0.010145   0.000678  -0.000150   0.014566   0.000013  -0.000003
     3  C   -0.002193  -0.000123  -0.000624   0.000468  -0.000003   0.000000
     4  H    0.000078  -0.000066  -0.000012  -0.000530   0.000000   0.000000
     5  H   -0.000224   0.000022  -0.000002   0.000269   0.000000   0.000000
     6  H    0.000010   0.000027   0.000000  -0.000172   0.000000   0.000000
     7  C   -0.000020  -0.000352   0.000191   0.001400   0.000004  -0.000001
     8  H   -0.002555   0.000949   0.000161   0.001784   0.000005   0.000000
     9  H    0.000344  -0.000215  -0.000032  -0.000233  -0.000001   0.000000
    10  H   -0.000103  -0.000033  -0.000048   0.000017   0.000000   0.000000
    11  C   -0.026197   0.005408   0.000717   0.044155  -0.000021   0.000013
    12  O   -0.024403  -0.000092  -0.001571  -0.021055   0.000008  -0.000004
    13  N    0.110143   0.006342   0.005689  -0.003040   0.000122   0.000014
    14  H    0.006342  -0.005739  -0.000831  -0.005702  -0.000025  -0.000006
    15  H    0.005689  -0.000831  -0.003644  -0.003567  -0.000038   0.000002
    16  Cu  -0.003040  -0.005702  -0.003567   0.848223  -0.000011  -0.000096
    17  H    0.000122  -0.000025  -0.000038  -0.000011   0.000004   0.000057
    18  H    0.000014  -0.000006   0.000002  -0.000096   0.000057  -0.000061
    19  H    0.000021  -0.000007  -0.000003   0.000682  -0.000047   0.000046
    20  C    0.000375  -0.000077   0.000042   0.002020  -0.000517   0.000398
    21  C   -0.002495   0.000139  -0.000347   0.009420   0.002748  -0.000887
    22  H   -0.000034   0.000012  -0.000002  -0.000731  -0.000050   0.000001
    23  C   -0.001786   0.000390   0.000040  -0.005926  -0.000119   0.000185
    24  H    0.000418  -0.000067   0.000001   0.000318  -0.000199   0.000026
    25  O   -0.000041   0.000029   0.000019  -0.002370  -0.000017   0.000031
    26  C   -0.009322   0.004199   0.002458  -0.060925  -0.003047   0.001584
    27  H   -0.000018   0.000005  -0.000002  -0.000084   0.000057  -0.000002
    28  N    0.003569  -0.004855  -0.002979   0.011416  -0.000003  -0.000324
    29  C    0.020246  -0.004707  -0.001334   0.043197   0.000734  -0.001127
    30  O    0.004317   0.000249   0.000664  -0.037485  -0.000107   0.000067
    31  H    0.000137  -0.000028  -0.000002  -0.000107   0.000012  -0.000038
    32  H   -0.000034   0.000005   0.000002   0.000324   0.000088  -0.000013
    33  O    0.000223  -0.000006  -0.000013   0.000040   0.000001  -0.000003
    34  O    0.001147   0.000004  -0.000050   0.001841  -0.000010   0.000000
    35  Cl   0.000991   0.000043  -0.000011   0.010074   0.000000  -0.000001
    36  H    0.000225  -0.000035   0.000045  -0.000387   0.000006  -0.000001
    37  H   -0.001075   0.000224   0.000045   0.000218   0.000022  -0.000005
    38  H    0.000176  -0.000051  -0.000015  -0.000233  -0.000004   0.000000
    39  H   -0.000139   0.000019   0.000049  -0.000275   0.000001   0.000000
    40  H    0.000802  -0.000548  -0.000116  -0.001963  -0.000001   0.000000
    41  H    0.001574  -0.000250   0.000333  -0.003421   0.000001   0.000000
    42  O   -0.000507  -0.000211  -0.000266  -0.001371   0.000000   0.000000
    43  H   -0.000349   0.000111  -0.000041   0.002489  -0.000001   0.000000
    44  H   -0.001270   0.000418   0.000043  -0.003982  -0.000096   0.000165
    45  H   -0.001312   0.000364   0.000345  -0.002081   0.000074   0.000010
    46  H   -0.006496   0.001348   0.000182   0.000670   0.000291  -0.000014
              19         20         21         22         23         24
     1  C   -0.000016  -0.000122   0.000500   0.000038   0.000047  -0.000081
     2  C    0.000005   0.000006   0.000010  -0.000005   0.000020   0.000005
     3  C    0.000000  -0.000001   0.000028   0.000000   0.000003  -0.000005
     4  H    0.000000  -0.000001   0.000006   0.000000   0.000001   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  C    0.000000   0.000000  -0.000018   0.000000   0.000009   0.000004
     8  H    0.000001   0.000009  -0.000004  -0.000002  -0.000033   0.000006
     9  H    0.000000   0.000000  -0.000005   0.000000   0.000001   0.000000
    10  H    0.000000   0.000000   0.000004   0.000000   0.000001   0.000000
    11  C    0.000011   0.000171  -0.000128  -0.000064  -0.000629   0.000041
    12  O    0.000011  -0.000031   0.000829  -0.000023   0.000118  -0.000071
    13  N    0.000021   0.000375  -0.002495  -0.000034  -0.001786   0.000418
    14  H   -0.000007  -0.000077   0.000139   0.000012   0.000390  -0.000067
    15  H   -0.000003   0.000042  -0.000347  -0.000002   0.000040   0.000001
    16  Cu   0.000682   0.002020   0.009420  -0.000731  -0.005926   0.000318
    17  H   -0.000047  -0.000517   0.002748  -0.000050  -0.000119  -0.000199
    18  H    0.000046   0.000398  -0.000887   0.000001   0.000185   0.000026
    19  H   -0.000216  -0.001232   0.002079   0.000065   0.000342  -0.000090
    20  C   -0.001232  -0.001823  -0.004154   0.000682   0.005837  -0.000054
    21  C    0.002079  -0.004154   0.018804  -0.000553   0.000089  -0.001554
    22  H    0.000065   0.000682  -0.000553  -0.000182  -0.000548   0.000071
    23  C    0.000342   0.005837   0.000089  -0.000548  -0.011608   0.001311
    24  H   -0.000090  -0.000054  -0.001554   0.000071   0.001311  -0.000075
    25  O   -0.000022   0.000163  -0.001896  -0.000005  -0.000692   0.000123
    26  C   -0.001035   0.015340  -0.035867  -0.000604  -0.024960   0.003955
    27  H    0.000090  -0.000141   0.000632  -0.000030  -0.000656  -0.000014
    28  N   -0.000037  -0.005054   0.010376   0.000327   0.011835  -0.001621
    29  C   -0.000577  -0.013286   0.012798   0.001436   0.031311  -0.003360
    30  O   -0.000094   0.000661  -0.006091   0.000065  -0.001080   0.000379
    31  H    0.000016  -0.000029  -0.000303   0.000030   0.000576  -0.000021
    32  H   -0.000008  -0.000527   0.000767   0.000068   0.000123   0.000014
    33  O   -0.000001  -0.000005  -0.000059   0.000002   0.000040  -0.000001
    34  O   -0.000006   0.000008   0.000120  -0.000008  -0.000091   0.000023
    35  Cl  -0.000068  -0.000102  -0.000277   0.000038   0.000079  -0.000012
    36  H   -0.000001  -0.000018  -0.000077   0.000018   0.000087  -0.000019
    37  H    0.000010   0.000001   0.000008  -0.000004  -0.000028   0.000008
    38  H   -0.000002  -0.000003  -0.000029   0.000001   0.000020  -0.000003
    39  H    0.000000   0.000002  -0.000049   0.000002  -0.000021   0.000013
    40  H   -0.000001  -0.000016   0.000000   0.000002   0.000030  -0.000006
    41  H   -0.000001  -0.000007   0.000035   0.000003   0.000004  -0.000003
    42  O    0.000000   0.000000   0.000006   0.000000   0.000005  -0.000002
    43  H    0.000000   0.000001  -0.000001  -0.000001  -0.000003   0.000000
    44  H    0.000086   0.001658  -0.002602  -0.000095  -0.002054   0.000115
    45  H   -0.000019   0.000121  -0.001422   0.000060  -0.000914   0.000245
    46  H    0.000094   0.000300   0.001340  -0.000067  -0.001898   0.000150
              25         26         27         28         29         30
     1  C   -0.000022  -0.001471   0.000004   0.001812  -0.001608  -0.002324
     2  C   -0.000001   0.000819   0.000000   0.000044  -0.000361   0.000170
     3  C   -0.000001  -0.000080   0.000000   0.000028  -0.000090  -0.000077
     4  H    0.000000   0.000009   0.000000  -0.000018  -0.000047  -0.000033
     5  H    0.000000   0.000002   0.000000   0.000009   0.000004   0.000002
     6  H    0.000000  -0.000008   0.000000   0.000008   0.000008  -0.000005
     7  C    0.000001   0.000373   0.000000  -0.000390  -0.000286   0.000069
     8  H   -0.000002  -0.000642   0.000000   0.000814   0.000544  -0.000042
     9  H    0.000000   0.000094   0.000000  -0.000094  -0.000056   0.000013
    10  H    0.000000  -0.000001   0.000000  -0.000021  -0.000017  -0.000003
    11  C   -0.000066  -0.012012  -0.000008   0.008281   0.013932   0.001234
    12  O   -0.000075  -0.002559   0.000001   0.003315  -0.001599  -0.008804
    13  N   -0.000041  -0.009322  -0.000018   0.003569   0.020246   0.004317
    14  H    0.000029   0.004199   0.000005  -0.004855  -0.004707   0.000249
    15  H    0.000019   0.002458  -0.000002  -0.002979  -0.001334   0.000664
    16  Cu  -0.002370  -0.060925  -0.000084   0.011416   0.043197  -0.037485
    17  H   -0.000017  -0.003047   0.000057  -0.000003   0.000734  -0.000107
    18  H    0.000031   0.001584  -0.000002  -0.000324  -0.001127   0.000067
    19  H   -0.000022  -0.001035   0.000090  -0.000037  -0.000577  -0.000094
    20  C    0.000163   0.015340  -0.000141  -0.005054  -0.013286   0.000661
    21  C   -0.001896  -0.035867   0.000632   0.010376   0.012798  -0.006091
    22  H   -0.000005  -0.000604  -0.000030   0.000327   0.001436   0.000065
    23  C   -0.000692  -0.024960  -0.000656   0.011835   0.031311  -0.001080
    24  H    0.000123   0.003955  -0.000014  -0.001621  -0.003360   0.000379
    25  O    0.002037  -0.003479  -0.000040  -0.000152   0.006546   0.000403
    26  C   -0.003479  -0.109004  -0.001173   0.028971   0.194948   0.006634
    27  H   -0.000040  -0.001173   0.000216   0.000188   0.001297  -0.000033
    28  N   -0.000152   0.028971   0.000188   0.097037  -0.070749  -0.018373
    29  C    0.006546   0.194948   0.001297  -0.070749  -0.250007   0.011221
    30  O    0.000403   0.006634  -0.000033  -0.018373   0.011221   0.077194
    31  H    0.000825   0.006133   0.000027  -0.000893  -0.006733   0.000693
    32  H   -0.000016  -0.000776   0.000023   0.000052   0.000188  -0.000053
    33  O    0.000001   0.000650   0.000001  -0.000368  -0.000493   0.000011
    34  O    0.000010   0.000441   0.000000   0.000152  -0.000071   0.000661
    35  Cl   0.000077   0.007789   0.000008  -0.004874  -0.003584   0.002495
    36  H   -0.000004   0.000562   0.000001  -0.000402  -0.000487  -0.000029
    37  H   -0.000008  -0.000912  -0.000001   0.000800   0.000526  -0.000168
    38  H    0.000002   0.000311   0.000001  -0.000206  -0.000178   0.000032
    39  H    0.000006  -0.000116   0.000000   0.000017   0.000270   0.000039
    40  H    0.000002   0.000516   0.000000  -0.000524  -0.000676  -0.000071
    41  H   -0.000002  -0.000169   0.000000   0.000061   0.000028  -0.000155
    42  O    0.000000   0.000139   0.000000  -0.000100  -0.000212  -0.000019
    43  H    0.000000  -0.000070   0.000000   0.000053   0.000090   0.000045
    44  H   -0.000327  -0.009860  -0.000151   0.004920   0.014936  -0.000314
    45  H   -0.000013   0.000037  -0.000004   0.000383   0.004695   0.000384
    46  H   -0.000256  -0.012212  -0.000019   0.009061   0.012151  -0.001659
              31         32         33         34         35         36
     1  C    0.000035  -0.000013   0.000141  -0.000617   0.004647  -0.000135
     2  C   -0.000028   0.000002  -0.000065   0.000050  -0.001977   0.000015
     3  C    0.000000   0.000000   0.000001  -0.000004  -0.000366   0.000008
     4  H    0.000000   0.000000  -0.000001  -0.000004  -0.000003  -0.000001
     5  H    0.000000   0.000000  -0.000001   0.000000  -0.000049   0.000000
     6  H    0.000000   0.000000   0.000002   0.000001   0.000032   0.000000
     7  C   -0.000003   0.000000  -0.000049  -0.000025  -0.000435  -0.000004
     8  H    0.000002   0.000000   0.000060   0.000006  -0.000075   0.000004
     9  H    0.000000   0.000000  -0.000008  -0.000005  -0.000008   0.000000
    10  H    0.000000   0.000000  -0.000002  -0.000001  -0.000043   0.000000
    11  C    0.000142   0.000012   0.000146   0.000441  -0.002808   0.000433
    12  O   -0.000120   0.000008   0.000010  -0.000383  -0.002390   0.000073
    13  N    0.000137  -0.000034   0.000223   0.001147   0.000991   0.000225
    14  H   -0.000028   0.000005  -0.000006   0.000004   0.000043  -0.000035
    15  H   -0.000002   0.000002  -0.000013  -0.000050  -0.000011   0.000045
    16  Cu  -0.000107   0.000324   0.000040   0.001841   0.010074  -0.000387
    17  H    0.000012   0.000088   0.000001  -0.000010   0.000000   0.000006
    18  H   -0.000038  -0.000013  -0.000003   0.000000  -0.000001  -0.000001
    19  H    0.000016  -0.000008  -0.000001  -0.000006  -0.000068  -0.000001
    20  C   -0.000029  -0.000527  -0.000005   0.000008  -0.000102  -0.000018
    21  C   -0.000303   0.000767  -0.000059   0.000120  -0.000277  -0.000077
    22  H    0.000030   0.000068   0.000002  -0.000008   0.000038   0.000018
    23  C    0.000576   0.000123   0.000040  -0.000091   0.000079   0.000087
    24  H   -0.000021   0.000014  -0.000001   0.000023  -0.000012  -0.000019
    25  O    0.000825  -0.000016   0.000001   0.000010   0.000077  -0.000004
    26  C    0.006133  -0.000776   0.000650   0.000441   0.007789   0.000562
    27  H    0.000027   0.000023   0.000001   0.000000   0.000008   0.000001
    28  N   -0.000893   0.000052  -0.000368   0.000152  -0.004874  -0.000402
    29  C   -0.006733   0.000188  -0.000493  -0.000071  -0.003584  -0.000487
    30  O    0.000693  -0.000053   0.000011   0.000661   0.002495  -0.000029
    31  H   -0.000780   0.000004  -0.000003   0.000006   0.000020  -0.000003
    32  H    0.000004  -0.000096  -0.000001   0.000003  -0.000017  -0.000007
    33  O   -0.000003  -0.000001  -0.000204   0.000000  -0.000026   0.000001
    34  O    0.000006   0.000003   0.000000  -0.003347  -0.000248   0.000178
    35  Cl   0.000020  -0.000017  -0.000026  -0.000248  -0.010141   0.000016
    36  H   -0.000003  -0.000007   0.000001   0.000178   0.000016  -0.000288
    37  H    0.000000   0.000000  -0.000046   0.000037   0.000455   0.000000
    38  H   -0.000001  -0.000001  -0.000009  -0.000004   0.000014   0.000000
    39  H    0.000006  -0.000003   0.000000   0.000286   0.000021   0.000016
    40  H   -0.000004   0.000000   0.000011   0.000052   0.000772  -0.000004
    41  H    0.000003  -0.000001   0.000003   0.000002   0.000207  -0.000040
    42  O   -0.000005   0.000000   0.000000  -0.000027  -0.000107   0.000007
    43  H    0.000001   0.000000   0.000000   0.000015  -0.000094   0.000011
    44  H    0.000306   0.000032   0.000112   0.000031   0.000850   0.000027
    45  H    0.000037  -0.000082   0.000016   0.000010   0.000092   0.000046
    46  H    0.000085  -0.000012   0.000194  -0.000103  -0.000681   0.000035
              37         38         39         40         41         42
     1  C    0.000318   0.000092   0.000135   0.000008  -0.003957  -0.001866
     2  C   -0.000231   0.000013  -0.000011   0.000183   0.002348  -0.001092
     3  C    0.000131  -0.000021   0.000004  -0.000270   0.000636   0.000771
     4  H    0.000013  -0.000003   0.000000  -0.000004  -0.000107   0.000045
     5  H    0.000002   0.000000   0.000000   0.000088   0.000109  -0.000012
     6  H   -0.000003   0.000001  -0.000001  -0.000021  -0.000128   0.000109
     7  C    0.000057  -0.000043   0.000000   0.000416   0.000197  -0.000013
     8  H   -0.000083   0.000014  -0.000003   0.000208   0.000122   0.000082
     9  H    0.000017  -0.000004   0.000002  -0.000028   0.000129  -0.000059
    10  H    0.000017  -0.000008   0.000000   0.000021   0.000014   0.000001
    11  C   -0.000227   0.000063  -0.000149   0.001167   0.002196   0.002427
    12  O    0.000145  -0.000032  -0.000094   0.000085   0.000477   0.000818
    13  N   -0.001075   0.000176  -0.000139   0.000802   0.001574  -0.000507
    14  H    0.000224  -0.000051   0.000019  -0.000548  -0.000250  -0.000211
    15  H    0.000045  -0.000015   0.000049  -0.000116   0.000333  -0.000266
    16  Cu   0.000218  -0.000233  -0.000275  -0.001963  -0.003421  -0.001371
    17  H    0.000022  -0.000004   0.000001  -0.000001   0.000001   0.000000
    18  H   -0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000010  -0.000002   0.000000  -0.000001  -0.000001   0.000000
    20  C    0.000001  -0.000003   0.000002  -0.000016  -0.000007   0.000000
    21  C    0.000008  -0.000029  -0.000049   0.000000   0.000035   0.000006
    22  H   -0.000004   0.000001   0.000002   0.000002   0.000003   0.000000
    23  C   -0.000028   0.000020  -0.000021   0.000030   0.000004   0.000005
    24  H    0.000008  -0.000003   0.000013  -0.000006  -0.000003  -0.000002
    25  O   -0.000008   0.000002   0.000006   0.000002  -0.000002   0.000000
    26  C   -0.000912   0.000311  -0.000116   0.000516  -0.000169   0.000139
    27  H   -0.000001   0.000001   0.000000   0.000000   0.000000   0.000000
    28  N    0.000800  -0.000206   0.000017  -0.000524   0.000061  -0.000100
    29  C    0.000526  -0.000178   0.000270  -0.000676   0.000028  -0.000212
    30  O   -0.000168   0.000032   0.000039  -0.000071  -0.000155  -0.000019
    31  H    0.000000  -0.000001   0.000006  -0.000004   0.000003  -0.000005
    32  H    0.000000  -0.000001  -0.000003   0.000000  -0.000001   0.000000
    33  O   -0.000046  -0.000009   0.000000   0.000011   0.000003   0.000000
    34  O    0.000037  -0.000004   0.000286   0.000052   0.000002  -0.000027
    35  Cl   0.000455   0.000014   0.000021   0.000772   0.000207  -0.000107
    36  H    0.000000   0.000000   0.000016  -0.000004  -0.000040   0.000007
    37  H   -0.000145   0.000016  -0.000003  -0.000088  -0.000005   0.000014
    38  H    0.000016  -0.000025   0.000001   0.000005   0.000004  -0.000003
    39  H   -0.000003   0.000001  -0.000175  -0.000004  -0.000006  -0.000012
    40  H   -0.000088   0.000005  -0.000004  -0.000529  -0.000033  -0.000003
    41  H   -0.000005   0.000004  -0.000006  -0.000033   0.000098  -0.000189
    42  O    0.000014  -0.000003  -0.000012  -0.000003  -0.000189   0.001747
    43  H    0.000001   0.000001   0.000013   0.000053   0.000834  -0.001028
    44  H   -0.000101   0.000038  -0.000003   0.000052   0.000012   0.000005
    45  H   -0.000056   0.000030  -0.000004   0.000022  -0.000014  -0.000002
    46  H   -0.000030  -0.000002  -0.000018   0.000220   0.000037   0.000044
              43         44         45         46
     1  C    0.003211   0.000431   0.000283   0.000699
     2  C    0.000612  -0.000070  -0.000108  -0.000176
     3  C   -0.001925  -0.000006   0.000032   0.000103
     4  H    0.000035   0.000005  -0.000001   0.000015
     5  H   -0.000068  -0.000001  -0.000001  -0.000005
     6  H    0.000008   0.000000   0.000000   0.000002
     7  C    0.000002   0.000039  -0.000033   0.000003
     8  H   -0.000068  -0.000075  -0.000045  -0.000199
     9  H    0.000004   0.000007   0.000008   0.000007
    10  H   -0.000011   0.000002  -0.000001   0.000020
    11  C   -0.002296  -0.000922  -0.000154  -0.001635
    12  O   -0.000589  -0.000003  -0.000113   0.000818
    13  N   -0.000349  -0.001270  -0.001312  -0.006496
    14  H    0.000111   0.000418   0.000364   0.001348
    15  H   -0.000041   0.000043   0.000345   0.000182
    16  Cu   0.002489  -0.003982  -0.002081   0.000670
    17  H   -0.000001  -0.000096   0.000074   0.000291
    18  H    0.000000   0.000165   0.000010  -0.000014
    19  H    0.000000   0.000086  -0.000019   0.000094
    20  C    0.000001   0.001658   0.000121   0.000300
    21  C   -0.000001  -0.002602  -0.001422   0.001340
    22  H   -0.000001  -0.000095   0.000060  -0.000067
    23  C   -0.000003  -0.002054  -0.000914  -0.001898
    24  H    0.000000   0.000115   0.000245   0.000150
    25  O    0.000000  -0.000327  -0.000013  -0.000256
    26  C   -0.000070  -0.009860   0.000037  -0.012212
    27  H    0.000000  -0.000151  -0.000004  -0.000019
    28  N    0.000053   0.004920   0.000383   0.009061
    29  C    0.000090   0.014936   0.004695   0.012151
    30  O    0.000045  -0.000314   0.000384  -0.001659
    31  H    0.000001   0.000306   0.000037   0.000085
    32  H    0.000000   0.000032  -0.000082  -0.000012
    33  O    0.000000   0.000112   0.000016   0.000194
    34  O    0.000015   0.000031   0.000010  -0.000103
    35  Cl  -0.000094   0.000850   0.000092  -0.000681
    36  H    0.000011   0.000027   0.000046   0.000035
    37  H    0.000001  -0.000101  -0.000056  -0.000030
    38  H    0.000001   0.000038   0.000030  -0.000002
    39  H    0.000013  -0.000003  -0.000004  -0.000018
    40  H    0.000053   0.000052   0.000022   0.000220
    41  H    0.000834   0.000012  -0.000014   0.000037
    42  O   -0.001028   0.000005  -0.000002   0.000044
    43  H    0.000121  -0.000008   0.000010  -0.000021
    44  H   -0.000008  -0.001959  -0.000215  -0.000975
    45  H    0.000010  -0.000215  -0.002421  -0.000781
    46  H   -0.000021  -0.000975  -0.000781  -0.004420
 Mulliken charges and spin densities:
               1          2
     1  C   -0.583268  -0.007964
     2  C    0.351085   0.002363
     3  C   -0.794313  -0.000823
     4  H    0.185250  -0.000077
     5  H    0.176119   0.000042
     6  H    0.183214  -0.000052
     7  C   -0.560796   0.000363
     8  H    0.135992  -0.000007
     9  H    0.166589  -0.000007
    10  H    0.173516   0.000128
    11  C    0.197414   0.004668
    12  O   -0.148009   0.032926
    13  N    0.124596   0.078670
    14  H    0.289466  -0.003540
    15  H    0.332327  -0.003665
    16  Cu   0.184800   0.792222
    17  H    0.215823  -0.000070
    18  H    0.152592   0.000016
    19  H    0.171894   0.000078
    20  C   -0.754349   0.000594
    21  C    0.483578   0.001921
    22  H    0.172490  -0.000087
    23  C   -0.648545  -0.000543
    24  H    0.123028  -0.000034
    25  O   -0.171094   0.000771
    26  C   -1.215868  -0.014342
    27  H    0.173114   0.000173
    28  N    0.018012   0.081491
    29  C    0.667778   0.009459
    30  O   -0.198010   0.030684
    31  H    0.381998  -0.000004
    32  H    0.193403   0.000055
    33  O   -0.608216   0.000298
    34  O   -0.512744   0.000520
    35  Cl  -0.995703   0.000321
    36  H    0.317826  -0.000129
    37  H    0.234367  -0.000135
    38  H    0.344119  -0.000048
    39  H    0.329352  -0.000184
    40  H    0.187959  -0.000194
    41  H    0.332020   0.000982
    42  O   -0.132386  -0.000887
    43  H    0.346724   0.001146
    44  H    0.259683  -0.000799
    45  H    0.313980  -0.002490
    46  H    0.403193  -0.003810
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.251247  -0.006982
     2  C    0.539044   0.002169
     3  C   -0.249730  -0.000910
     7  C   -0.084699   0.000477
    11  C    0.197414   0.004668
    12  O   -0.148009   0.032926
    13  N    0.746390   0.071465
    16  Cu   0.184800   0.792222
    20  C   -0.256750   0.000861
    21  C    0.699400   0.001851
    23  C   -0.159623  -0.000608
    25  O    0.210903   0.000767
    26  C   -0.956184  -0.015141
    28  N    0.735185   0.075191
    29  C    0.667778   0.009459
    30  O   -0.198010   0.030684
    33  O   -0.029730   0.000116
    34  O    0.134434   0.000207
    35  Cl  -0.995703   0.000321
    42  O    0.214337   0.000259
 APT charges:
               1
     1  C    0.203597
     2  C    0.162865
     3  C    0.033114
     4  H   -0.010213
     5  H    0.002921
     6  H   -0.021581
     7  C    0.042431
     8  H   -0.003143
     9  H   -0.017235
    10  H   -0.014374
    11  C    1.628155
    12  O   -1.197114
    13  N   -0.756047
    14  H    0.347200
    15  H    0.250897
    16  Cu   1.942196
    17  H   -0.055846
    18  H   -0.023052
    19  H    0.011656
    20  C    0.046267
    21  C    0.190105
    22  H   -0.004979
    23  C    0.022770
    24  H   -0.027151
    25  O   -0.960767
    26  C    0.231839
    27  H   -0.021142
    28  N   -0.750383
    29  C    1.583526
    30  O   -1.201021
    31  H    0.430210
    32  H   -0.008133
    33  O   -0.900702
    34  O   -0.769518
    35  Cl  -1.041061
    36  H    0.355239
    37  H    0.490870
    38  H    0.355004
    39  H    0.360105
    40  H   -0.002215
    41  H   -0.012744
    42  O   -0.971800
    43  H    0.450177
    44  H    0.045355
    45  H    0.238475
    46  H    0.345250
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.190853
     2  C    0.160650
     3  C    0.004240
     7  C    0.007679
    11  C    1.628155
    12  O   -1.197114
    13  N   -0.157949
    16  Cu   1.942196
    20  C    0.013730
    21  C    0.134259
    23  C   -0.017494
    25  O   -0.530557
    26  C    0.277194
    28  N   -0.166659
    29  C    1.583526
    30  O   -1.201021
    33  O   -0.054828
    34  O   -0.054174
    35  Cl  -1.041061
    42  O   -0.521624
 Electronic spatial extent (au):  <R**2>=           7738.3330
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.2219    Y=             -3.4975    Z=            -12.5892  Tot=             13.0679
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -67.4128   YY=           -111.9514   ZZ=           -130.2297
   XY=              1.2510   XZ=             -9.4215   YZ=             -2.9698
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             35.7852   YY=             -8.7534   ZZ=            -27.0317
   XY=              1.2510   XZ=             -9.4215   YZ=             -2.9698
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             96.7280  YYY=            -12.2344  ZZZ=            -65.2653  XYY=             -9.1412
  XXY=            -44.6501  XXZ=            -27.8480  XZZ=            -28.1613  YZZ=            -52.8146
  YYZ=            -44.5491  XYZ=             21.3952
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6059.2396 YYYY=          -1304.5014 ZZZZ=          -1068.6685 XXXY=           -126.9575
 XXXZ=            -72.0674 YYYX=             73.8277 YYYZ=            -14.3447 ZZZX=            -62.5652
 ZZZY=            -43.4083 XXYY=          -1318.7332 XXZZ=          -1263.6109 YYZZ=           -421.2430
 XXYZ=            -23.1409 YYXZ=            -64.7819 ZZXY=             49.5235
 N-N= 2.648299319009D+03 E-N=-1.253297238059D+04  KE= 3.053163821695D+03
  Exact polarizability: 266.619  -3.535 227.577  -3.588  -4.963 218.618
 Approx polarizability: 220.861  -3.696 204.183  -4.658  -3.979 198.683
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00247      -2.78066      -0.99221      -0.92753
     2  C(13)             -0.00010      -0.11039      -0.03939      -0.03682
     3  C(13)              0.00010       0.10800       0.03854       0.03603
     4  H(1)               0.00000      -0.00617      -0.00220      -0.00206
     5  H(1)               0.00003       0.11557       0.04124       0.03855
     6  H(1)               0.00002       0.09610       0.03429       0.03205
     7  C(13)              0.00015       0.17036       0.06079       0.05683
     8  H(1)               0.00003       0.11746       0.04191       0.03918
     9  H(1)               0.00000      -0.00881      -0.00314      -0.00294
    10  H(1)               0.00004       0.20085       0.07167       0.06700
    11  C(13)             -0.00242      -2.71829      -0.96995      -0.90672
    12  O(17)              0.05454     -33.05898     -11.79627     -11.02729
    13  N(14)              0.07074      22.85526       8.15533       7.62369
    14  H(1)              -0.00149      -6.66049      -2.37663      -2.22170
    15  H(1)              -0.00138      -6.18699      -2.20767      -2.06376
    16  Cu(63)            -0.29624    -351.37366    -125.37885    -117.20564
    17  H(1)               0.00020       0.88351       0.31526       0.29471
    18  H(1)               0.00000       0.01144       0.00408       0.00382
    19  H(1)               0.00000      -0.02169      -0.00774      -0.00724
    20  C(13)              0.00068       0.76226       0.27199       0.25426
    21  C(13)              0.00139       1.56791       0.55947       0.52300
    22  H(1)               0.00000      -0.01765      -0.00630      -0.00589
    23  C(13)             -0.00005      -0.05769      -0.02059      -0.01924
    24  H(1)              -0.00001      -0.03586      -0.01280      -0.01196
    25  O(17)             -0.00011       0.06816       0.02432       0.02274
    26  C(13)             -0.00246      -2.76920      -0.98812      -0.92370
    27  H(1)               0.00005       0.20813       0.07427       0.06942
    28  N(14)              0.07238      23.38486       8.34430       7.80035
    29  C(13)             -0.00239      -2.68567      -0.95831      -0.89584
    30  O(17)              0.05084     -30.81964     -10.99721     -10.28033
    31  H(1)               0.00000       0.00986       0.00352       0.00329
    32  H(1)               0.00001       0.03525       0.01258       0.01176
    33  O(17)             -0.00059       0.35558       0.12688       0.11861
    34  O(17)             -0.00428       2.59350       0.92542       0.86510
    35  Cl(35)            -0.00387      -1.69834      -0.60601      -0.56651
    36  H(1)              -0.00004      -0.19518      -0.06965      -0.06511
    37  H(1)               0.00000      -0.00107      -0.00038      -0.00036
    38  H(1)              -0.00002      -0.07764      -0.02771      -0.02590
    39  H(1)              -0.00002      -0.09096      -0.03246      -0.03034
    40  H(1)              -0.00002      -0.07615      -0.02717      -0.02540
    41  H(1)               0.00063       2.82704       1.00876       0.94300
    42  O(17)              0.00526      -3.19129      -1.13873      -1.06450
    43  H(1)               0.00043       1.90485       0.67970       0.63539
    44  H(1)              -0.00002      -0.08128      -0.02900      -0.02711
    45  H(1)              -0.00124      -5.52646      -1.97198      -1.84343
    46  H(1)              -0.00157      -7.01522      -2.50320      -2.34002
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009955     -0.004221     -0.005734
     2   Atom        0.004423     -0.002055     -0.002368
     3   Atom        0.002159     -0.001183     -0.000976
     4   Atom        0.002106     -0.001252     -0.000854
     5   Atom        0.001275     -0.000605     -0.000671
     6   Atom        0.001811     -0.000905     -0.000906
     7   Atom        0.001803     -0.000280     -0.001522
     8   Atom        0.000604      0.000961     -0.001565
     9   Atom        0.001394     -0.000558     -0.000836
    10   Atom        0.000874      0.000041     -0.000916
    11   Atom        0.010629     -0.002903     -0.007726
    12   Atom        0.029431      0.032934     -0.062365
    13   Atom        0.048951     -0.069029      0.020077
    14   Atom       -0.003514      0.009403     -0.005889
    15   Atom       -0.004795     -0.011658      0.016453
    16   Atom        1.935675     -0.972386     -0.963289
    17   Atom        0.002259     -0.000923     -0.001336
    18   Atom        0.001170     -0.000372     -0.000798
    19   Atom        0.001600     -0.000840     -0.000760
    20   Atom        0.002184     -0.001031     -0.001153
    21   Atom        0.005517     -0.002535     -0.002982
    22   Atom        0.002196     -0.001031     -0.001165
    23   Atom        0.002330     -0.001415     -0.000915
    24   Atom        0.001991     -0.001678     -0.000313
    25   Atom        0.010609     -0.004785     -0.005825
    26   Atom        0.009852     -0.004600     -0.005251
    27   Atom        0.001123     -0.000524     -0.000599
    28   Atom        0.075277     -0.028000     -0.047276
    29   Atom        0.010811     -0.001780     -0.009031
    30   Atom        0.047249     -0.033342     -0.013906
    31   Atom        0.001779     -0.001358     -0.000421
    32   Atom        0.001276     -0.000826     -0.000450
    33   Atom       -0.003504      0.006235     -0.002730
    34   Atom       -0.006084      0.003036      0.003048
    35   Atom       -0.002112      0.001247      0.000865
    36   Atom       -0.003026      0.000228      0.002798
    37   Atom       -0.003592      0.007745     -0.004154
    38   Atom       -0.001553      0.003064     -0.001511
    39   Atom       -0.004168      0.005434     -0.001266
    40   Atom        0.003730     -0.001254     -0.002476
    41   Atom        0.004234     -0.002911     -0.001323
    42   Atom        0.006651     -0.001469     -0.005182
    43   Atom        0.002269     -0.000753     -0.001516
    44   Atom        0.003367     -0.000903     -0.002464
    45   Atom        0.000146     -0.009374      0.009228
    46   Atom       -0.004131      0.014233     -0.010102
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.002353     -0.002246     -0.002416
     2   Atom        0.002505      0.000607      0.000065
     3   Atom        0.000583      0.000632      0.000149
     4   Atom        0.000051      0.001113     -0.000013
     5   Atom        0.000619      0.000485      0.000135
     6   Atom        0.000127      0.000019     -0.000003
     7   Atom        0.002188     -0.000515     -0.000292
     8   Atom        0.002611     -0.000918     -0.000920
     9   Atom        0.001197     -0.000870     -0.000421
    10   Atom        0.001319     -0.000063     -0.000030
    11   Atom       -0.005616     -0.004268     -0.008123
    12   Atom       -0.122436      0.059114     -0.047555
    13   Atom        0.049680     -0.121426     -0.044302
    14   Atom        0.008480     -0.009000     -0.009844
    15   Atom        0.002900     -0.009440      0.002913
    16   Atom       -0.904982     -0.596549     -3.060031
    17   Atom       -0.002027      0.001408     -0.000991
    18   Atom       -0.001043     -0.000434      0.000253
    19   Atom       -0.000296     -0.000470     -0.000043
    20   Atom       -0.001117     -0.000656      0.000231
    21   Atom       -0.000396      0.000929     -0.000403
    22   Atom        0.000883      0.000763      0.000152
    23   Atom        0.000332      0.001413      0.000155
    24   Atom        0.000802      0.002601      0.000515
    25   Atom       -0.006130     -0.009027     -0.000511
    26   Atom       -0.003306     -0.002840     -0.001915
    27   Atom       -0.000506      0.000115     -0.000048
    28   Atom       -0.101030      0.084686     -0.052435
    29   Atom       -0.001917     -0.006724     -0.005822
    30   Atom        0.090973     -0.095561     -0.055946
    31   Atom        0.001616     -0.002586     -0.001495
    32   Atom        0.000060      0.000901      0.000031
    33   Atom        0.000951     -0.000245     -0.002407
    34   Atom        0.001454      0.001833      0.009074
    35   Atom        0.002544      0.002269      0.005809
    36   Atom        0.001435      0.001792      0.005011
    37   Atom        0.001465      0.000064      0.000793
    38   Atom        0.000451     -0.000115     -0.001017
    39   Atom        0.000455      0.000226      0.005624
    40   Atom        0.004141      0.002465      0.001371
    41   Atom       -0.001185     -0.003040     -0.000012
    42   Atom       -0.005722     -0.001305     -0.002470
    43   Atom       -0.001698     -0.000053     -0.000131
    44   Atom       -0.005322     -0.003016      0.001913
    45   Atom       -0.004489      0.014331      0.000951
    46   Atom       -0.007075      0.005122     -0.010085
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0081    -1.084    -0.387    -0.362  0.1754  0.5970  0.7828
     1 C(13)  Bbb    -0.0025    -0.331    -0.118    -0.110  0.0391  0.7903 -0.6115
              Bcc     0.0105     1.415     0.505     0.472  0.9837 -0.1378 -0.1153
 
              Baa    -0.0029    -0.395    -0.141    -0.132 -0.3301  0.9116  0.2451
     2 C(13)  Bbb    -0.0024    -0.319    -0.114    -0.107  0.0084 -0.2568  0.9664
              Bcc     0.0053     0.715     0.255     0.238  0.9439  0.3211  0.0771
 
              Baa    -0.0013    -0.173    -0.062    -0.058 -0.1263  0.9704 -0.2059
     3 C(13)  Bbb    -0.0011    -0.147    -0.052    -0.049 -0.2181  0.1754  0.9600
              Bcc     0.0024     0.320     0.114     0.107  0.9677  0.1662  0.1895
 
              Baa    -0.0013    -0.678    -0.242    -0.226 -0.1794  0.8440  0.5054
     4 H(1)   Bbb    -0.0012    -0.644    -0.230    -0.215 -0.2613 -0.5362  0.8026
              Bcc     0.0025     1.322     0.472     0.441  0.9484  0.0120  0.3167
 
              Baa    -0.0008    -0.425    -0.152    -0.142 -0.3548  0.7383  0.5737
     5 H(1)   Bbb    -0.0008    -0.414    -0.148    -0.138 -0.0014 -0.6140  0.7893
              Bcc     0.0016     0.840     0.300     0.280  0.9349  0.2793  0.2188
 
              Baa    -0.0009    -0.487    -0.174    -0.162 -0.0438  0.8691  0.4927
     6 H(1)   Bbb    -0.0009    -0.482    -0.172    -0.161  0.0169 -0.4924  0.8702
              Bcc     0.0018     0.969     0.346     0.323  0.9989  0.0464  0.0069
 
              Baa    -0.0017    -0.224    -0.080    -0.075 -0.5366  0.7723 -0.3399
     7 C(13)  Bbb    -0.0016    -0.213    -0.076    -0.071 -0.0852  0.3512  0.9324
              Bcc     0.0033     0.437     0.156     0.146  0.8395  0.5293 -0.1227
 
              Baa    -0.0019    -1.018    -0.363    -0.340  0.5011 -0.1850  0.8454
     8 H(1)   Bbb    -0.0018    -0.966    -0.345    -0.322 -0.5547  0.6811  0.4779
              Bcc     0.0037     1.984     0.708     0.662  0.6642  0.7084 -0.2387
 
              Baa    -0.0011    -0.608    -0.217    -0.203  0.0745  0.4783  0.8750
     9 H(1)   Bbb    -0.0011    -0.600    -0.214    -0.200 -0.5013  0.7765 -0.3818
              Bcc     0.0023     1.208     0.431     0.403  0.8621  0.4102 -0.2976
 
              Baa    -0.0009    -0.499    -0.178    -0.166 -0.4858  0.6378 -0.5977
    10 H(1)   Bbb    -0.0009    -0.484    -0.173    -0.161 -0.3373  0.4940  0.8014
              Bcc     0.0018     0.983     0.351     0.328  0.8064  0.5908 -0.0249
 
              Baa    -0.0156    -2.088    -0.745    -0.696  0.2524  0.5996  0.7595
    11 C(13)  Bbb     0.0028     0.376     0.134     0.125  0.1803  0.7420 -0.6457
              Bcc     0.0128     1.712     0.611     0.571  0.9507 -0.2999 -0.0792
 
              Baa    -0.0974     7.047     2.515     2.351  0.6936  0.4448 -0.5666
    12 O(17)  Bbb    -0.0800     5.786     2.065     1.930  0.2474  0.5916  0.7673
              Bcc     0.1774   -12.833    -4.579    -4.281  0.6765 -0.6724  0.3002
 
              Baa    -0.0878    -3.386    -1.208    -1.129  0.6086  0.2009  0.7676
    13 N(14)  Bbb    -0.0872    -3.362    -1.200    -1.121 -0.3308  0.9436  0.0153
              Bcc     0.1750     6.748     2.408     2.251  0.7212  0.2632 -0.6407
 
              Baa    -0.0140    -7.474    -2.667    -2.493  0.5862  0.1243  0.8006
    14 H(1)   Bbb    -0.0060    -3.228    -1.152    -1.077  0.6742 -0.6228 -0.3969
              Bcc     0.0201    10.701     3.819     3.570  0.4493  0.7724 -0.4489
 
              Baa    -0.0142    -7.559    -2.697    -2.521 -0.4929  0.8386 -0.2317
    15 H(1)   Bbb    -0.0060    -3.183    -1.136    -1.062  0.7974  0.5420  0.2653
              Bcc     0.0201    10.742     3.833     3.583 -0.3481  0.0540  0.9359
 
              Baa    -4.2115  -596.276  -212.766  -198.896  0.1704  0.7014  0.6921
    16 Cu(63) Bbb     1.8912   267.762    95.544    89.316  0.6740  0.4294 -0.6011
              Bcc     2.3203   328.514   117.222   109.580  0.7188 -0.5689  0.3996
 
              Baa    -0.0022    -1.156    -0.412    -0.385  0.1243  0.7346  0.6670
    17 H(1)   Bbb    -0.0016    -0.876    -0.313    -0.292 -0.5170 -0.5258  0.6755
              Bcc     0.0038     2.032     0.725     0.678  0.8469 -0.4288  0.3145
 
              Baa    -0.0009    -0.494    -0.176    -0.165  0.2122  0.7073 -0.6743
    18 H(1)   Bbb    -0.0009    -0.462    -0.165    -0.154  0.4339  0.5501  0.7135
              Bcc     0.0018     0.957     0.341     0.319  0.8756 -0.4440 -0.1902
 
              Baa    -0.0010    -0.511    -0.182    -0.170  0.2033  0.7402  0.6409
    19 H(1)   Bbb    -0.0008    -0.407    -0.145    -0.136  0.0651 -0.6633  0.7455
              Bcc     0.0017     0.918     0.328     0.306  0.9770 -0.1098 -0.1830
 
              Baa    -0.0014    -0.186    -0.066    -0.062  0.2556  0.9427 -0.2145
    20 C(13)  Bbb    -0.0013    -0.171    -0.061    -0.057  0.2322  0.1555  0.9601
              Bcc     0.0027     0.357     0.127     0.119  0.9385 -0.2952 -0.1792
 
              Baa    -0.0033    -0.438    -0.156    -0.146 -0.0738  0.4514  0.8893
    21 C(13)  Bbb    -0.0024    -0.319    -0.114    -0.106  0.0969  0.8907 -0.4441
              Bcc     0.0056     0.757     0.270     0.253  0.9926 -0.0534  0.1095
 
              Baa    -0.0013    -0.718    -0.256    -0.239 -0.2817  0.3614  0.8888
    22 H(1)   Bbb    -0.0012    -0.660    -0.236    -0.220 -0.1404  0.9008 -0.4108
              Bcc     0.0026     1.378     0.492     0.460  0.9492  0.2405  0.2030
 
              Baa    -0.0015    -0.198    -0.071    -0.066  0.1861  0.7187 -0.6699
    23 C(13)  Bbb    -0.0014    -0.190    -0.068    -0.063 -0.3082  0.6901  0.6548
              Bcc     0.0029     0.388     0.138     0.129  0.9329  0.0846  0.3500
 
              Baa    -0.0020    -1.070    -0.382    -0.357 -0.5499  0.0341  0.8345
    24 H(1)   Bbb    -0.0018    -0.983    -0.351    -0.328 -0.1235  0.9849 -0.1216
              Bcc     0.0038     2.053     0.732     0.685  0.8261  0.1699  0.5374
 
              Baa    -0.0114     0.825     0.294     0.275  0.4439  0.4706  0.7625
    25 O(17)  Bbb    -0.0046     0.335     0.119     0.112  0.0230  0.8447 -0.5347
              Bcc     0.0160    -1.159    -0.414    -0.387  0.8958 -0.2549 -0.3641
 
              Baa    -0.0079    -1.062    -0.379    -0.354  0.2365  0.6519  0.7205
    26 C(13)  Bbb    -0.0030    -0.404    -0.144    -0.135  0.0392  0.7345 -0.6775
              Bcc     0.0109     1.466     0.523     0.489  0.9708 -0.1885 -0.1481
 
              Baa    -0.0007    -0.358    -0.128    -0.119  0.2504  0.9406  0.2293
    27 H(1)   Bbb    -0.0006    -0.322    -0.115    -0.107 -0.1245 -0.2036  0.9711
              Bcc     0.0013     0.680     0.243     0.227  0.9601 -0.2717  0.0661
 
              Baa    -0.0910    -3.510    -1.252    -1.171 -0.1194  0.5150  0.8488
    28 N(14)  Bbb    -0.0896    -3.457    -1.233    -1.153  0.6128  0.7109 -0.3451
              Bcc     0.1806     6.966     2.486     2.324  0.7812 -0.4789  0.4005
 
              Baa    -0.0141    -1.897    -0.677    -0.633  0.2648  0.4444  0.8558
    29 C(13)  Bbb     0.0013     0.169     0.060     0.056 -0.1213  0.8958 -0.4276
              Bcc     0.0129     1.728     0.617     0.576  0.9566 -0.0095 -0.2911
 
              Baa    -0.0940     6.800     2.427     2.268 -0.6417  0.7207 -0.2622
    30 O(17)  Bbb    -0.0782     5.661     2.020     1.888  0.2476  0.5183  0.8186
              Bcc     0.1722   -12.462    -4.447    -4.157  0.7259  0.4603 -0.5111
 
              Baa    -0.0025    -1.331    -0.475    -0.444  0.1636  0.6922  0.7029
    31 H(1)   Bbb    -0.0018    -0.976    -0.348    -0.325 -0.6196  0.6266 -0.4728
              Bcc     0.0043     2.307     0.823     0.769  0.7677  0.3582 -0.5314
 
              Baa    -0.0008    -0.446    -0.159    -0.149 -0.3400 -0.4468  0.8275
    32 H(1)   Bbb    -0.0008    -0.440    -0.157    -0.147 -0.1977  0.8942  0.4016
              Bcc     0.0017     0.887     0.316     0.296  0.9194  0.0271  0.3924
 
              Baa    -0.0036     0.260     0.093     0.087  0.9954 -0.0857  0.0435
    33 O(17)  Bbb    -0.0033     0.241     0.086     0.081 -0.0212  0.2459  0.9691
              Bcc     0.0069    -0.502    -0.179    -0.167  0.0937  0.9655 -0.2429
 
              Baa    -0.0065     0.472     0.168     0.157  0.8721  0.2606 -0.4142
    34 O(17)  Bbb    -0.0059     0.426     0.152     0.142 -0.4732  0.6648 -0.5780
              Bcc     0.0124    -0.898    -0.320    -0.299  0.1248  0.7001  0.7031
 
              Baa    -0.0048    -0.250    -0.089    -0.083 -0.0831  0.7103 -0.6990
    35 Cl(35) Bbb    -0.0032    -0.170    -0.061    -0.057  0.9442 -0.1683 -0.2833
              Bcc     0.0080     0.419     0.150     0.140  0.3189  0.6835  0.6566
 
              Baa    -0.0037    -1.958    -0.699    -0.653 -0.2534  0.7974 -0.5476
    36 H(1)   Bbb    -0.0035    -1.885    -0.672    -0.629  0.9423  0.0753 -0.3263
              Bcc     0.0072     3.842     1.371     1.282  0.2190  0.5987  0.7705
 
              Baa    -0.0042    -2.246    -0.801    -0.749  0.0759 -0.0752  0.9943
    37 H(1)   Bbb    -0.0038    -2.014    -0.719    -0.672  0.9892 -0.1200 -0.0846
              Bcc     0.0080     4.260     1.520     1.421  0.1257  0.9899  0.0653
 
              Baa    -0.0017    -0.923    -0.329    -0.308  0.1373  0.1932  0.9715
    38 H(1)   Bbb    -0.0016    -0.851    -0.304    -0.284  0.9860 -0.1206 -0.1154
              Bcc     0.0033     1.773     0.633     0.592  0.0949  0.9737 -0.2070
 
              Baa    -0.0045    -2.382    -0.850    -0.795  0.0997 -0.4950  0.8632
    39 H(1)   Bbb    -0.0042    -2.233    -0.797    -0.745  0.9942  0.0151 -0.1062
              Bcc     0.0087     4.615     1.647     1.540  0.0395  0.8688  0.4936
 
              Baa    -0.0036    -1.919    -0.685    -0.640 -0.5078  0.8589  0.0662
    40 H(1)   Bbb    -0.0033    -1.772    -0.632    -0.591 -0.2158 -0.2012  0.9555
              Bcc     0.0069     3.691     1.317     1.231  0.8340  0.4709  0.2876
 
              Baa    -0.0034    -1.801    -0.643    -0.601  0.3175  0.8208  0.4749
    41 H(1)   Bbb    -0.0023    -1.245    -0.444    -0.415  0.2638 -0.5575  0.7871
              Bcc     0.0057     3.047     1.087     1.016  0.9108 -0.1246 -0.3935
 
              Baa    -0.0076     0.552     0.197     0.184  0.3030  0.5840  0.7531
    42 O(17)  Bbb    -0.0020     0.144     0.051     0.048  0.3444  0.6697 -0.6579
              Bcc     0.0096    -0.695    -0.248    -0.232  0.8886 -0.4587 -0.0018
 
              Baa    -0.0017    -0.884    -0.315    -0.295  0.2884  0.6449  0.7078
    43 H(1)   Bbb    -0.0014    -0.733    -0.262    -0.245 -0.2905 -0.6454  0.7064
              Bcc     0.0030     1.617     0.577     0.539  0.9124 -0.4094  0.0012
 
              Baa    -0.0045    -2.409    -0.859    -0.803  0.5850  0.8034  0.1112
    44 H(1)   Bbb    -0.0037    -1.948    -0.695    -0.650  0.1970 -0.2737  0.9414
              Bcc     0.0082     4.357     1.555     1.453  0.7867 -0.5288 -0.3184
 
              Baa    -0.0141    -7.533    -2.688    -2.513  0.6208  0.6692 -0.4083
    45 H(1)   Bbb    -0.0057    -3.055    -1.090    -1.019 -0.5083  0.7402  0.4401
              Bcc     0.0198    10.588     3.778     3.532  0.5968 -0.0657  0.7997
 
              Baa    -0.0145    -7.713    -2.752    -2.573 -0.2838  0.2550  0.9244
    46 H(1)   Bbb    -0.0063    -3.343    -1.193    -1.115  0.9033  0.3946  0.1685
              Bcc     0.0207    11.057     3.945     3.688 -0.3218  0.8828 -0.3423
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Jul 13 14:36:01 2021, MaxMem=  4294967296 cpu:        60.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     218
 Leave Link  701 at Tue Jul 13 14:36:28 2021, MaxMem=  4294967296 cpu:       417.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 13 14:36:28 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 13 14:50:49 2021, MaxMem=  4294967296 cpu:     13769.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.73153775D-02-1.37601408D+00-4.95297497D+00
 Polarizability= 2.66619315D+02-3.53530838D+00 2.27576917D+02
                -3.58800080D+00-4.96309934D+00 2.18618154D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000192309   -0.000039920    0.000317710
      2        6           0.000138977   -0.000068821   -0.000252528
      3        6          -0.000028565    0.000607437    0.000378763
      4        1          -0.000040886   -0.000097717   -0.000101563
      5        1           0.000060670   -0.000005743   -0.000049031
      6        1           0.000012975    0.000266502    0.000250464
      7        6          -0.000247785    0.000554974    0.000092209
      8        1           0.000365558   -0.000687813   -0.000118051
      9        1           0.000108820   -0.000018991   -0.000065633
     10        1           0.000096250   -0.000028023   -0.000094734
     11        6           0.000409304    0.000153205    0.000379369
     12        8          -0.000011431   -0.000522139   -0.000102218
     13        7          -0.000186476    0.000154243   -0.000448791
     14        1           0.000063395    0.000138301   -0.000089666
     15        1           0.000098576    0.000107661    0.000069281
     16       29          -0.000669709   -0.000435601    0.000201199
     17        1          -0.000005382    0.000009916   -0.000004489
     18        1          -0.000002359    0.000032294   -0.000032544
     19        1           0.000005528   -0.000010467    0.000035625
     20        6           0.000082686    0.000054425    0.000001024
     21        6          -0.000034863   -0.000050447   -0.000028581
     22        1           0.000016084   -0.000007459    0.000036180
     23        6          -0.000001942   -0.000036923   -0.000064354
     24        1           0.000067839   -0.000136104    0.000014244
     25        8          -0.000237056    0.000127400    0.000070384
     26        6           0.000061328   -0.000054602    0.000120442
     27        1           0.000004998    0.000004134   -0.000015449
     28        7          -0.000055394    0.000204012    0.000070650
     29        6           0.000035744   -0.000083123    0.000199550
     30        8           0.000285070    0.000264059   -0.000466910
     31        1          -0.000003491    0.000052360   -0.000003507
     32        1          -0.000024929   -0.000009401    0.000024679
     33        8          -0.000272581    0.000268120   -0.000095103
     34        8          -0.000365862   -0.000601563   -0.000463932
     35       17          -0.000043236   -0.000002538    0.000313653
     36        1          -0.000096775    0.000525752   -0.000138246
     37        1          -0.000059195    0.000210257   -0.000173609
     38        1          -0.000015856    0.000025691    0.000076604
     39        1           0.000330015    0.000028343    0.000505586
     40        1           0.000198902    0.000033049   -0.000086190
     41        1          -0.000448329    0.000147642    0.000238039
     42        8          -0.000649730   -0.000291635    0.000160901
     43        1           0.000813740   -0.000732110   -0.000549727
     44        1          -0.000084780    0.000052532   -0.000058337
     45        1           0.000207548    0.000108612   -0.000060028
     46        1          -0.000069706   -0.000209780    0.000006664
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000813740 RMS     0.000246300
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 13 14:50:49 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001315310 RMS     0.000263502
 Search for a local minimum.
 Step number   1 out of a maximum of  276
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26350D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00004   0.00023   0.00071   0.00081   0.00101
     Eigenvalues ---    0.00109   0.00161   0.00176   0.00190   0.00219
     Eigenvalues ---    0.00229   0.00251   0.00269   0.00282   0.00319
     Eigenvalues ---    0.00411   0.00455   0.00515   0.00651   0.00702
     Eigenvalues ---    0.00729   0.00799   0.00838   0.01181   0.01255
     Eigenvalues ---    0.01334   0.01656   0.01782   0.02065   0.02369
     Eigenvalues ---    0.02516   0.02848   0.02997   0.03259   0.03451
     Eigenvalues ---    0.03469   0.03673   0.03757   0.03838   0.03966
     Eigenvalues ---    0.04406   0.04462   0.04552   0.04607   0.04714
     Eigenvalues ---    0.04743   0.04781   0.04819   0.04858   0.04925
     Eigenvalues ---    0.04991   0.05002   0.05035   0.05082   0.05259
     Eigenvalues ---    0.05297   0.05394   0.05537   0.05894   0.06053
     Eigenvalues ---    0.06152   0.06414   0.06842   0.07233   0.09339
     Eigenvalues ---    0.11178   0.12610   0.12684   0.12947   0.13016
     Eigenvalues ---    0.13119   0.13553   0.14280   0.14626   0.15103
     Eigenvalues ---    0.15341   0.15657   0.15702   0.16162   0.16661
     Eigenvalues ---    0.16879   0.17555   0.17915   0.18529   0.19068
     Eigenvalues ---    0.19525   0.20390   0.20938   0.22022   0.24212
     Eigenvalues ---    0.24631   0.27438   0.27747   0.30228   0.30468
     Eigenvalues ---    0.31097   0.31741   0.31791   0.33066   0.33937
     Eigenvalues ---    0.34189   0.34755   0.34863   0.34994   0.35089
     Eigenvalues ---    0.35183   0.35304   0.35329   0.35507   0.35533
     Eigenvalues ---    0.35575   0.36102   0.36207   0.36239   0.36322
     Eigenvalues ---    0.36925   0.37156   0.41327   0.42161   0.46164
     Eigenvalues ---    0.47262   0.49339   0.49603   0.52964   0.55002
     Eigenvalues ---    0.56207   0.57278   0.57589   0.57853   0.80284
     Eigenvalues ---    0.80327   1.03879
 RFO step:  Lambda=-7.16019547D-04 EMin= 4.49029291D-05
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.10966345 RMS(Int)=  0.00313655
 Iteration  2 RMS(Cart)=  0.00609188 RMS(Int)=  0.00019429
 Iteration  3 RMS(Cart)=  0.00001412 RMS(Int)=  0.00019407
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00019407
 ITry= 1 IFail=0 DXMaxC= 6.36D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92649   0.00069   0.00000   0.00047   0.00047   2.92695
    R2        2.86698   0.00076   0.00000  -0.00134  -0.00144   2.86554
    R3        2.77626   0.00086   0.00000   0.00297   0.00282   2.77908
    R4        2.05568  -0.00048   0.00000  -0.00191  -0.00191   2.05378
    R5        2.88407  -0.00007   0.00000  -0.00227  -0.00227   2.88180
    R6        2.88559   0.00005   0.00000  -0.00045  -0.00045   2.88514
    R7        2.05385  -0.00017   0.00000  -0.00042  -0.00042   2.05343
    R8        2.04859   0.00000   0.00000   0.00061   0.00061   2.04920
    R9        2.04855   0.00000   0.00000   0.00085   0.00085   2.04939
   R10        2.05780  -0.00027   0.00000  -0.00282  -0.00282   2.05497
   R11        2.05008  -0.00057   0.00000  -0.00093  -0.00093   2.04915
   R12        2.05365   0.00011   0.00000   0.00024   0.00024   2.05388
   R13        2.05005  -0.00001   0.00000  -0.00002  -0.00002   2.05002
   R14        2.29424   0.00029   0.00000   0.00076   0.00083   2.29506
   R15        2.45918   0.00074   0.00000  -0.00021  -0.00021   2.45897
   R16        3.81127   0.00039   0.00000   0.01653   0.01669   3.82796
   R17        1.90946   0.00054   0.00000   0.00066   0.00074   1.91019
   R18        1.90622  -0.00005   0.00000   0.00016   0.00016   1.90638
   R19        3.86201   0.00025   0.00000   0.00609   0.00597   3.86799
   R20        4.00819   0.00055   0.00000   0.04534   0.04549   4.05368
   R21        4.76089   0.00009   0.00000   0.03329   0.03327   4.79416
   R22        3.84172   0.00000   0.00000   0.00112   0.00089   3.84262
   R23        3.85571  -0.00028   0.00000  -0.01002  -0.00988   3.84583
   R24        4.83271   0.00004   0.00000   0.02757   0.02756   4.86027
   R25        2.05590   0.00001   0.00000  -0.00067  -0.00067   2.05523
   R26        2.05258   0.00001   0.00000  -0.00011  -0.00011   2.05248
   R27        2.04704   0.00004   0.00000   0.00023   0.00023   2.04727
   R28        2.88204  -0.00004   0.00000  -0.00118  -0.00118   2.88085
   R29        2.05096   0.00000   0.00000   0.00009   0.00009   2.05105
   R30        2.88299   0.00012   0.00000   0.00080   0.00080   2.88380
   R31        2.91175  -0.00012   0.00000   0.00318   0.00318   2.91493
   R32        2.05237   0.00002   0.00000   0.00033   0.00033   2.05270
   R33        2.05386   0.00008   0.00000   0.00061   0.00061   2.05447
   R34        2.04990   0.00000   0.00000  -0.00028  -0.00028   2.04962
   R35        2.45363   0.00018   0.00000   0.00075   0.00075   2.45439
   R36        1.81652  -0.00004   0.00000  -0.00015  -0.00015   1.81636
   R37        2.78132  -0.00002   0.00000   0.00024   0.00009   2.78141
   R38        2.85973  -0.00012   0.00000  -0.00158  -0.00156   2.85818
   R39        2.05489   0.00000   0.00000  -0.00132  -0.00132   2.05357
   R40        1.90678  -0.00003   0.00000  -0.00042  -0.00042   1.90636
   R41        1.91408  -0.00014   0.00000  -0.00050  -0.00053   1.91355
   R42        2.29716   0.00010   0.00000  -0.00029  -0.00012   2.29703
   R43        1.81972   0.00012   0.00000  -0.00096  -0.00096   1.81876
   R44        1.80000   0.00001   0.00000   0.00001   0.00001   1.80001
   R45        3.95798   0.00003   0.00000   0.00352   0.00355   3.96153
   R46        1.80228   0.00013   0.00000   0.00003   0.00003   1.80231
   R47        1.80249   0.00018   0.00000   0.00007   0.00007   1.80256
   R48        4.33970   0.00025   0.00000   0.03160   0.03160   4.37130
   R49        1.80727   0.00080   0.00000   0.00102   0.00102   1.80830
    A1        1.94663   0.00096   0.00000  -0.00015  -0.00012   1.94651
    A2        1.95002  -0.00080   0.00000  -0.01199  -0.01160   1.93842
    A3        1.89328   0.00011   0.00000   0.00835   0.00815   1.90142
    A4        1.85512  -0.00003   0.00000  -0.00543  -0.00622   1.84891
    A5        1.88930  -0.00034   0.00000   0.00737   0.00766   1.89696
    A6        1.92878   0.00011   0.00000   0.00218   0.00231   1.93109
    A7        1.96277   0.00129   0.00000   0.01673   0.01675   1.97952
    A8        1.92079  -0.00071   0.00000  -0.00336  -0.00343   1.91736
    A9        1.86634  -0.00025   0.00000  -0.00977  -0.00975   1.85659
   A10        1.91356  -0.00039   0.00000   0.00086   0.00082   1.91439
   A11        1.89793  -0.00039   0.00000  -0.00698  -0.00694   1.89100
   A12        1.90092   0.00045   0.00000   0.00191   0.00188   1.90280
   A13        1.97362  -0.00007   0.00000   0.00108   0.00108   1.97470
   A14        1.90440   0.00003   0.00000  -0.00617  -0.00616   1.89824
   A15        1.94557   0.00016   0.00000   0.00555   0.00555   1.95112
   A16        1.86437   0.00007   0.00000   0.00509   0.00510   1.86946
   A17        1.90370  -0.00003   0.00000  -0.00499  -0.00499   1.89871
   A18        1.86746  -0.00016   0.00000  -0.00069  -0.00069   1.86678
   A19        1.97687  -0.00025   0.00000  -0.00008  -0.00009   1.97678
   A20        1.93716  -0.00004   0.00000  -0.00327  -0.00327   1.93389
   A21        1.90414   0.00020   0.00000   0.00320   0.00320   1.90734
   A22        1.89423  -0.00003   0.00000  -0.00363  -0.00364   1.89059
   A23        1.86350   0.00022   0.00000   0.00406   0.00406   1.86755
   A24        1.88443  -0.00009   0.00000   0.00000   0.00000   1.88443
   A25        2.12339  -0.00034   0.00000  -0.00531  -0.00645   2.11694
   A26        2.09126   0.00108   0.00000   0.00435   0.00492   2.09618
   A27        2.06850  -0.00073   0.00000   0.00096   0.00153   2.07002
   A28        2.00510   0.00031   0.00000  -0.00608  -0.00715   1.99795
   A29        1.95828   0.00016   0.00000   0.00029   0.00055   1.95884
   A30        1.91956   0.00002   0.00000  -0.00065  -0.00060   1.91897
   A31        1.94299  -0.00002   0.00000  -0.00643  -0.00682   1.93618
   A32        1.87592  -0.00010   0.00000  -0.00213  -0.00211   1.87381
   A33        1.91493  -0.00001   0.00000   0.00282   0.00282   1.91775
   A34        1.84771  -0.00007   0.00000   0.00660   0.00665   1.85436
   A35        2.46897  -0.00004   0.00000  -0.01275  -0.01319   2.45578
   A36        1.89086   0.00009   0.00000  -0.00020  -0.00028   1.89058
   A37        1.41156   0.00002   0.00000  -0.00145  -0.00156   1.41000
   A38        1.67770   0.00005   0.00000  -0.00197  -0.00158   1.67612
   A39        1.38637  -0.00006   0.00000  -0.00341  -0.00336   1.38301
   A40        1.75109  -0.00008   0.00000  -0.00612  -0.00608   1.74501
   A41        1.40230   0.00001   0.00000   0.00236   0.00233   1.40463
   A42        1.40495  -0.00002   0.00000   0.00319   0.00321   1.40816
   A43        1.58071  -0.00011   0.00000  -0.03389  -0.03400   1.54671
   A44        1.52460   0.00010   0.00000   0.00696   0.00704   1.53164
   A45        1.89102   0.00000   0.00000   0.00006   0.00006   1.89108
   A46        1.94128  -0.00002   0.00000  -0.00079  -0.00079   1.94050
   A47        1.88232   0.00000   0.00000   0.00045   0.00045   1.88277
   A48        1.95319   0.00001   0.00000   0.00005   0.00005   1.95324
   A49        1.88522   0.00001   0.00000   0.00005   0.00005   1.88527
   A50        1.90863  -0.00001   0.00000   0.00021   0.00021   1.90884
   A51        1.86756  -0.00006   0.00000   0.00120   0.00119   1.86875
   A52        1.88455   0.00005   0.00000   0.00260   0.00261   1.88715
   A53        1.80916   0.00006   0.00000   0.00195   0.00196   1.81111
   A54        1.94820   0.00011   0.00000   0.00101   0.00101   1.94920
   A55        1.97180  -0.00002   0.00000   0.00159   0.00158   1.97338
   A56        1.97192  -0.00014   0.00000  -0.00766  -0.00765   1.96426
   A57        1.94361  -0.00008   0.00000  -0.00220  -0.00220   1.94141
   A58        1.96798   0.00010   0.00000   0.00052   0.00051   1.96849
   A59        1.91482   0.00000   0.00000   0.00218   0.00218   1.91700
   A60        1.88684  -0.00005   0.00000  -0.00279  -0.00279   1.88405
   A61        1.87913   0.00002   0.00000  -0.00065  -0.00065   1.87848
   A62        1.86783   0.00001   0.00000   0.00304   0.00304   1.87086
   A63        1.92751   0.00000   0.00000   0.00082   0.00082   1.92833
   A64        1.97297   0.00011   0.00000  -0.00602  -0.00574   1.96723
   A65        2.03450  -0.00023   0.00000  -0.01958  -0.01927   2.01522
   A66        1.89673   0.00005   0.00000   0.00400   0.00392   1.90065
   A67        1.86558   0.00009   0.00000   0.00552   0.00461   1.87019
   A68        1.86722  -0.00011   0.00000   0.00764   0.00767   1.87488
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   A71        1.91593  -0.00017   0.00000  -0.01186  -0.01164   1.90429
   A72        1.89561   0.00020   0.00000   0.00344   0.00357   1.89917
   A73        1.92085   0.00018   0.00000  -0.00120  -0.00091   1.91994
   A74        1.93456  -0.00011   0.00000   0.00169   0.00210   1.93666
   A75        1.86484  -0.00006   0.00000  -0.00265  -0.00290   1.86194
   A76        2.02062  -0.00019   0.00000  -0.00685  -0.00652   2.01410
   A77        2.12963   0.00035   0.00000   0.00115   0.00148   2.13110
   A78        2.13203  -0.00016   0.00000   0.00608   0.00538   2.13740
   A79        1.98179   0.00014   0.00000   0.00091   0.00009   1.98187
   A80        1.67249   0.00050   0.00000   0.00015  -0.00005   1.67243
   A81        2.35563  -0.00003   0.00000  -0.00737  -0.00731   2.34831
   A82        1.47383  -0.00012   0.00000  -0.00022  -0.00009   1.47374
   A83        1.86811  -0.00036   0.00000  -0.00184  -0.00186   1.86624
   A84        1.59856   0.00013   0.00000   0.00296   0.00291   1.60146
   A85        2.29696   0.00008   0.00000   0.00796   0.00790   2.30486
   A86        1.03615   0.00001   0.00000  -0.00348  -0.00347   1.03268
   A87        1.88143  -0.00014   0.00000  -0.00451  -0.00436   1.87707
   A88        2.37898  -0.00011   0.00000   0.00346   0.00334   2.38232
   A89        2.29740  -0.00024   0.00000   0.01429   0.01426   2.31166
   A90        1.99917  -0.00021   0.00000  -0.01330  -0.01326   1.98591
   A91        1.83462   0.00042   0.00000   0.00443   0.00441   1.83903
   A92        2.56499   0.00080   0.00000  -0.00659  -0.00659   2.55840
   A93        1.96910   0.00132   0.00000   0.00727   0.00727   1.97638
   A94        2.50593   0.00011   0.00000  -0.00096  -0.00113   2.50480
   A95        3.16266  -0.00005   0.00000  -0.00757  -0.00764   3.15501
   A96        3.08926   0.00007   0.00000  -0.00342  -0.00314   3.08613
   A97        2.95902  -0.00016   0.00000  -0.03704  -0.03708   2.92194
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    D2        3.10373  -0.00018   0.00000  -0.04699  -0.04669   3.05704
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    D5       -1.10587  -0.00012   0.00000  -0.06200  -0.06226  -1.16813
    D6        0.95632  -0.00010   0.00000  -0.06718  -0.06741   0.88891
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    D8        1.02452  -0.00041   0.00000  -0.06130  -0.06136   0.96317
    D9        3.08671  -0.00040   0.00000  -0.06648  -0.06651   3.02021
   D10        1.74894  -0.00050   0.00000  -0.10640  -0.10651   1.64243
   D11       -1.38268  -0.00084   0.00000  -0.10605  -0.10608  -1.48876
   D12       -0.38039  -0.00006   0.00000  -0.08809  -0.08829  -0.46868
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   D15        0.69889  -0.00034   0.00000  -0.09118  -0.09115   0.60774
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   D18       -1.72460  -0.00052   0.00000   0.05864   0.05852  -1.66608
   D19        2.55634   0.00025   0.00000   0.04692   0.04670   2.60304
   D20       -1.63975   0.00024   0.00000   0.04398   0.04400  -1.59576
   D21        0.40257   0.00016   0.00000   0.04782   0.04768   0.45025
   D22       -1.68069  -0.00012   0.00000   0.05371   0.05344  -1.62725
   D23        0.40640  -0.00012   0.00000   0.05077   0.05074   0.45713
   D24        2.44872  -0.00021   0.00000   0.05461   0.05442   2.50314
   D25       -1.16231  -0.00011   0.00000   0.10163   0.10165  -1.06067
   D26        3.04876  -0.00016   0.00000   0.09872   0.09874  -3.13568
   D27        0.99005  -0.00008   0.00000   0.10012   0.10014   1.09019
   D28        2.97791   0.00020   0.00000   0.09376   0.09374   3.07165
   D29        0.90580   0.00014   0.00000   0.09085   0.09083   0.99663
   D30       -1.15292   0.00023   0.00000   0.09225   0.09223  -1.06068
   D31        0.90126   0.00011   0.00000   0.09511   0.09511   0.99637
   D32       -1.17085   0.00006   0.00000   0.09220   0.09220  -1.07865
   D33        3.05362   0.00014   0.00000   0.09360   0.09360  -3.13596
   D34        1.09917  -0.00069   0.00000  -0.04590  -0.04589   1.05327
   D35       -1.03676  -0.00045   0.00000  -0.03863  -0.03862  -1.07539
   D36       -3.11113  -0.00044   0.00000  -0.03866  -0.03865   3.13341
   D37       -3.01637   0.00018   0.00000  -0.02647  -0.02648  -3.04285
   D38        1.13088   0.00042   0.00000  -0.01919  -0.01921   1.11168
   D39       -0.94348   0.00043   0.00000  -0.01922  -0.01923  -0.96271
   D40       -0.94157  -0.00026   0.00000  -0.03330  -0.03329  -0.97486
   D41       -3.07750  -0.00001   0.00000  -0.02602  -0.02602  -3.10352
   D42        1.13132  -0.00001   0.00000  -0.02605  -0.02605   1.10528
   D43        0.15270   0.00001   0.00000   0.08140   0.08138   0.23408
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   D49        1.50843   0.00007   0.00000  -0.03378  -0.03388   1.47455
   D50       -2.93315   0.00005   0.00000  -0.07584  -0.07581  -3.00896
   D51        1.27402  -0.00002   0.00000  -0.06449  -0.06412   1.20990
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   D53       -2.30137  -0.00009   0.00000  -0.03495  -0.03458  -2.33595
   D54        1.86940  -0.00015   0.00000  -0.03291  -0.03278   1.83663
   D55       -0.13194  -0.00001   0.00000  -0.04098  -0.04093  -0.17286
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   D59       -0.28644  -0.00011   0.00000  -0.01173  -0.01156  -0.29800
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   D84       -0.20975   0.00000   0.00000  -0.02228  -0.02233  -0.23208
   D85       -2.24289   0.00005   0.00000  -0.01447  -0.01444  -2.25733
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   D88       -1.85650   0.00006   0.00000   0.02874   0.02888  -1.82762
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   D93       -1.69077   0.00008   0.00000   0.02371   0.02375  -1.66702
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   D95        1.58095  -0.00002   0.00000   0.00424   0.00431   1.58526
   D96        0.06124   0.00002   0.00000   0.02325   0.02337   0.08461
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   D115       1.03303   0.00000   0.00000   0.02109   0.02109   1.05412
   D116       1.19935  -0.00002   0.00000   0.01845   0.01845   1.21780
   D117      -0.92529   0.00003   0.00000   0.02332   0.02333  -0.90197
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   D119      -0.77062   0.00007   0.00000   0.02486   0.02471  -0.74591
   D120      -2.94271   0.00004   0.00000   0.03930   0.03947  -2.90325
   D121       1.29950   0.00003   0.00000   0.03336   0.03335   1.33285
   D122      -2.78578   0.00011   0.00000   0.02156   0.02140  -2.76438
   D123       1.32531   0.00009   0.00000   0.03600   0.03616   1.36147
   D124      -0.71566   0.00008   0.00000   0.03006   0.03005  -0.68561
   D125       1.26475   0.00010   0.00000   0.02542   0.02526   1.29001
   D126      -0.90734   0.00007   0.00000   0.03986   0.04002  -0.86733
   D127      -2.94832   0.00006   0.00000   0.03392   0.03390  -2.91441
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   D129       0.01287   0.00004   0.00000  -0.00168  -0.00168   0.01119
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   D131      -0.57566   0.00011   0.00000   0.08566   0.08559  -0.49007
   D132       1.48344   0.00007   0.00000   0.08268   0.08274   1.56618
   D133      -0.43439   0.00007   0.00000   0.06890   0.06900  -0.36539
   D134       1.68587  -0.00004   0.00000   0.05980   0.05978   1.74565
   D135      -2.53821  -0.00008   0.00000   0.05681   0.05693  -2.48128
   D136       1.50009   0.00016   0.00000   0.08832   0.08831   1.58839
   D137      -2.66284   0.00005   0.00000   0.07922   0.07908  -2.58375
   D138      -0.60374   0.00001   0.00000   0.07624   0.07623  -0.52750
   D139      -0.71751  -0.00002   0.00000  -0.09373  -0.09367  -0.81118
   D140       2.46917  -0.00008   0.00000  -0.10286  -0.10286   2.36631
   D141      -2.94335  -0.00007   0.00000  -0.07531  -0.07537  -3.01872
   D142       0.24333  -0.00013   0.00000  -0.08445  -0.08456   0.15877
   D143       1.36863  -0.00002   0.00000  -0.09126  -0.09123   1.27740
   D144      -1.72788  -0.00008   0.00000  -0.10040  -0.10042  -1.82830
   D145       0.09271  -0.00013   0.00000   0.01232   0.01253   0.10524
   D146       2.21727  -0.00011   0.00000   0.02807   0.02763   2.24491
   D147      -1.97302   0.00000   0.00000   0.02595   0.02595  -1.94707
   D148      -3.01238   0.00009   0.00000   0.04523   0.04528  -2.96710
   D149       0.08132   0.00013   0.00000   0.05475   0.05489   0.13621
   D150      -0.76373   0.00001   0.00000  -0.00161  -0.00166  -0.76540
   D151       3.06315  -0.00007   0.00000   0.00795   0.00793   3.07108
   D152       0.71240  -0.00009   0.00000  -0.00154  -0.00147   0.71094
   D153       0.55922   0.00011   0.00000  -0.00879  -0.00916   0.55006
   D154      -1.11107  -0.00037   0.00000  -0.00865  -0.00883  -1.11990
   D155      -3.11156  -0.00003   0.00000  -0.01248  -0.01261  -3.12417
         Item               Value     Threshold  Converged?
 Maximum Force            0.001315     0.000450     NO 
 RMS     Force            0.000264     0.000300     YES
 Maximum Displacement     0.635503     0.001800     NO 
 RMS     Displacement     0.110880     0.001200     NO 
 Predicted change in Energy=-5.032661D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 13 14:50:52 2021, MaxMem=  4294967296 cpu:        45.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.845322   -0.256324   -0.799485
      2          6           0        3.608218    0.797103    0.041525
      3          6           0        4.848442    0.239176    0.731548
      4          1           0        4.624990   -0.562179    1.427106
      5          1           0        5.318240    1.033910    1.300594
      6          1           0        5.584710   -0.115067    0.013942
      7          6           0        3.998852    1.980664   -0.840261
      8          1           0        3.146825    2.483967   -1.283631
      9          1           0        4.662653    1.663486   -1.640292
     10          1           0        4.524867    2.715913   -0.240625
     11          6           0        2.541989   -1.501649    0.010795
     12          8           0        1.481700   -1.636191    0.587582
     13          7           0        1.543251    0.263748   -1.243194
     14          1           0        1.545406    1.270162   -1.337563
     15          1           0        1.307404   -0.122637   -2.144743
     16         29           0        0.051681   -0.312296    0.034691
     17          1           0       -3.860496    1.403652   -1.468919
     18          1           0       -5.030490    1.992739    0.626781
     19          1           0       -5.495204    0.310572    0.847300
     20          6           0       -5.226990    1.057790    0.110135
     21          6           0       -4.026792    0.627408   -0.725532
     22          1           0       -4.531078   -1.482972   -0.763666
     23          6           0       -4.292024   -0.683932   -1.459588
     24          1           0       -3.447430   -1.006878   -2.063185
     25          8           0       -3.548486   -0.915421    1.708501
     26          6           0       -2.710001    0.599844    0.077370
     27          1           0       -6.082479    1.209985   -0.540252
     28          7           0       -1.518396    0.689065   -0.781983
     29          6           0       -2.522103   -0.601183    0.977276
     30          8           0       -1.471626   -1.209216    1.043059
     31          1           0       -3.338962   -1.658833    2.280605
     32          1           0       -5.137849   -0.566796   -2.128353
     33          8           0        0.365052    2.987738   -0.829413
     34          8           0       -0.228639   -2.109229   -1.783918
     35         17           0        0.366330    1.404412    1.906811
     36          1           0       -0.801154   -2.171861   -2.544132
     37          1           0        0.436285    2.876600    0.123938
     38          1           0        0.433301    3.921322   -1.005667
     39          1           0       -0.140634   -3.001907   -1.459486
     40          1           0        2.915785    1.138487    0.806220
     41          1           0        3.456967   -0.536632   -1.652994
     42          8           0        3.429142   -2.448488    0.109042
     43          1           0        4.204098   -2.297341   -0.431580
     44          1           0       -2.690290    1.452700    0.750548
     45          1           0       -1.719353    0.302495   -1.691852
     46          1           0       -1.249313    1.654111   -0.929150
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548876   0.000000
     3  C    2.569450   1.524983   0.000000
     4  H    2.866787   2.191189   1.084390   0.000000
     5  H    3.491469   2.136705   1.084493   1.744735   0.000000
     6  H    2.861095   2.177002   1.087445   1.765787   1.745459
     7  C    2.517223   1.526748   2.495029   3.463965   2.687079
     8  H    2.799017   2.194181   3.463457   4.337289   3.673681
     9  H    2.774044   2.165863   2.772869   3.789978   3.078145
    10  H    3.459391   2.145154   2.680307   3.679299   2.415354
    11  C    1.516377   2.534176   2.978201   2.688388   3.974947
    12  O    2.384838   3.277374   3.856512   3.426160   4.728305
    13  N    1.470626   2.489791   3.850260   4.160501   4.616768
    14  H    2.075926   2.526037   4.031650   4.526003   4.609769
    15  H    2.047629   3.304456   4.576342   4.894658   5.412463
    16  Cu   2.916061   3.725556   4.878386   4.787109   5.581346
    17  H    6.940580   7.644019   9.057796   9.179048   9.594587
    18  H    8.313900   8.740671  10.033905  10.019801  10.414873
    19  H    8.520426   9.151955  10.344541  10.174291  10.847086
    20  C    8.229005   8.839319  10.127715  10.070760  10.612240
    21  C    6.929098   7.675320   9.002421   8.994570   9.570792
    22  H    7.477782   8.490889   9.652816   9.459435  10.373279
    23  C    7.180550   8.176835   9.444646   9.373418  10.145283
    24  H    6.462121   7.580654   8.842210   8.805899   9.608163
    25  O    6.899651   7.545194   8.532053   8.185943   9.087634
    26  C    5.688894   6.321399   7.595268   7.548124   8.132487
    27  H    9.051126   9.716920  11.047397  11.030002  11.549723
    28  N    4.464986   5.193458   6.559711   6.647321   7.155113
    29  C    5.664368   6.357017   7.422367   7.161341   8.015550
    30  O    4.789469   5.552765   6.491390   6.142872   7.155433
    31  H    7.049776   7.701194   8.546087   8.084283   9.119124
    32  H    8.098969   9.113851  10.418956  10.390108  11.119790
    33  O    4.083696   4.009431   5.485616   5.986724   5.734846
    34  O    3.721774   5.147862   6.133460   6.021773   7.082472
    35  Cl   4.028335   3.789188   4.777902   4.715271   5.002618
    36  H    4.473239   5.911255   6.961402   6.914105   7.906065
    37  H    4.058494   3.793712   5.176130   5.573929   5.349159
    38  H    4.828363   4.575746   6.005796   6.602304   6.125245
    39  H    4.109715   5.544312   6.340042   6.082422   7.328380
    40  H    2.128086   1.086630   2.132956   2.489808   2.455022
    41  H    1.086811   2.161741   2.867773   3.294229   3.828136
    42  O    2.443737   3.251229   3.102494   2.593359   4.137098
    43  H    2.479391   3.186611   2.863908   2.577334   3.916500
    44  H    5.997197   6.372105   7.635803   7.617795   8.038314
    45  H    4.684534   5.624255   7.000915   7.122236   7.682279
    46  H    4.520245   5.027154   6.476310   6.706066   6.963417
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.763458   0.000000
     8  H    3.792355   1.084362   0.000000
     9  H    2.598063   1.086869   1.760151   0.000000
    10  H    3.033566   1.084826   1.743750   1.756604   0.000000
    11  C    3.343766   3.869528   4.233969   4.152274   4.667210
    12  O    4.413341   4.632109   4.821803   5.096053   5.374719
    13  N    4.249386   3.023265   2.739061   3.442037   3.988520
    14  H    4.478996   2.602215   2.010167   3.156514   3.488647
    15  H    4.791172   3.656424   3.304446   3.834371   4.694156
    16  Cu   5.536582   4.647942   4.374582   5.288700   5.408811
    17  H    9.680770   7.905536   7.092528   8.528831   8.575841
    18  H   10.839783   9.147752   8.411863   9.960173   9.621861
    19  H   11.119360   9.786428   9.162378  10.545168  10.362001
    20  C   10.875555   9.320467   8.607981  10.061605   9.898036
    21  C    9.668457   8.139744   7.430953   8.798676   8.816340
    22  H   10.237431   9.206647   8.657780   9.756708   9.995716
    23  C   10.002239   8.730536   8.087213   9.259010   9.527979
    24  H    9.310711   8.115914   7.501859   8.548867   8.985456
    25  O    9.323484   8.476190   8.083061   9.235149   9.064474
    26  C    8.325704   6.910674   6.301162   7.644457   7.544679
    27  H   11.755262  10.115195   9.346426  10.810810  10.717900
    28  N    7.192652   5.666714   5.023704   6.315977   6.397047
    29  C    8.178309   7.245152   6.838610   7.975030   7.883286
    30  O    7.214439   6.606691   6.354776   7.285751   7.280962
    31  H    9.335571   8.765230   8.481273   9.509841   9.345309
    32  H   10.943800   9.572254   8.868851  10.062912  10.378236
    33  O    6.130537   3.770785   2.863278   4.569524   4.210062
    34  O    6.403438   5.957298   5.722018   6.178895   6.946911
    35  Cl   5.755281   4.590609   4.367552   5.577406   4.860550
    36  H    7.180070   6.571659   6.233147   6.736468   7.587027
    37  H    5.955539   3.797928   3.079356   4.737757   4.107946
    38  H    6.623372   4.062840   3.083256   4.836114   4.333499
    39  H    6.579088   6.507288   6.397899   6.698518   7.479705
    40  H    3.053239   2.143175   2.496232   3.051655   2.484613
    41  H    2.735632   2.700177   3.058862   2.508857   3.703276
    42  O    3.178109   4.565428   5.133065   4.635736   5.290928
    43  H    2.620477   4.302380   4.970385   4.166462   5.027134
    44  H    8.454355   6.895944   6.266842   7.734748   7.391659
    45  H    7.512219   6.019911   5.348378   6.525715   6.849885
    46  H    7.122029   5.259066   4.487800   5.954591   5.911231
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214495   0.000000
    13  N    2.384658   2.639185   0.000000
    14  H    3.239473   3.486708   1.010831   0.000000
    15  H    2.841165   3.128391   1.008815   1.627290   0.000000
    16  Cu   2.759849   2.025671   2.046850   2.572638   2.522448
    17  H    7.184855   6.481427   5.527279   5.409145   5.430790
    18  H    8.362572   7.455152   7.049843   6.900954   7.233606
    19  H    8.281326   7.248071   7.342494   7.434019   7.444157
    20  C    8.180320   7.245137   6.949688   6.928656   7.012573
    21  C    6.944346   6.098494   5.605854   5.642438   5.570491
    22  H    7.115364   6.164645   6.338647   6.695727   6.151890
    23  C    7.038069   6.199483   5.915688   6.157025   5.669046
    24  H    6.357620   5.631956   5.214765   5.535327   4.837043
    25  O    6.349783   5.203723   6.002393   6.324793   6.249453
    26  C    5.657217   4.778130   4.466206   4.534297   4.647505
    27  H    9.057486   8.160241   7.716297   7.669677   7.678583
    28  N    4.681287   4.035232   3.125267   3.167527   3.240543
    29  C    5.233541   4.153739   4.712292   5.040341   4.963984
    30  O    4.154539   3.018593   4.060303   4.573528   4.366434
    31  H    6.305737   5.109365   6.320559   6.747384   6.597902
    32  H    8.026819   7.234524   6.790465   6.976078   6.460560
    33  O    5.059605   4.963417   2.996580   2.145115   3.506073
    34  O    3.356565   2.961931   3.010481   3.842753   2.536961
    35  Cl   4.095553   3.497096   3.550885   3.454592   4.430867
    36  H    4.260686   3.912288   3.622274   4.337012   2.967297
    37  H    4.859614   4.655442   3.149828   2.438601   3.860204
    38  H    5.906638   5.875674   3.829655   2.894060   4.291288
    39  H    3.407193   2.947479   3.680591   4.594363   3.294934
    40  H    2.782578   3.131013   2.617081   2.547761   3.589638
    41  H    2.129938   3.182906   2.114439   2.649164   2.243620
    42  O    1.301229   2.163644   3.569503   4.412424   3.871808
    43  H    1.895107   2.981151   3.781270   4.540543   4.006882
    44  H    6.054103   5.193584   4.828197   4.725955   5.181309
    45  H    4.930819   4.381902   3.293536   3.423529   3.089839
    46  H    5.021583   4.537070   3.135307   2.850381   3.342350
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.528846   0.000000
    18  H    5.611793   2.471410   0.000000
    19  H    5.640588   3.038415   1.759055   0.000000
    20  C    5.454099   2.116681   1.086124   1.083368   0.000000
    21  C    4.253813   1.087581   2.168015   2.174953   1.524481
    22  H    4.796825   3.046253   3.776682   2.596451   2.775481
    23  C    4.608552   2.131739   3.473159   2.785393   2.524240
    24  H    4.138515   2.516829   4.328937   3.794730   3.486116
    25  O    4.015794   3.946067   3.438583   2.456510   3.043964
    26  C    2.908729   2.088241   2.761644   2.904106   2.558519
    27  H    6.346323   2.416017   1.755378   1.754746   1.085370
    28  N    2.033426   2.543216   4.002372   4.314258   3.832167
    29  C    2.756136   3.434316   3.625366   3.112478   3.289458
    30  O    2.035126   4.340945   4.805342   4.305492   4.484687
    31  H    4.284127   4.869264   4.350906   3.253045   3.956719
    32  H    5.628033   2.439088   3.762116   3.122818   2.767320
    33  O    3.425653   4.557801   5.676477   6.657416   5.989856
    34  O    2.571942   5.062602   6.759835   6.365175   6.212966
    35  Cl   2.559477   5.409400   5.577658   6.056124   5.885016
    36  H    3.291753   4.827001   6.729477   6.300666   6.088005
    37  H    3.213244   4.813429   5.560548   6.503101   5.948188
    38  H    4.376243   4.998996   6.019745   7.184579   6.440786
    39  H    3.082784   5.765970   7.294497   6.705610   6.694466
    40  H    3.301987   7.152940   7.994074   8.451737   8.172871
    41  H    3.807174   7.572572   9.145054   9.333305   9.003439
    42  O    3.997010   8.394507   9.568590   9.370240   9.339304
    43  H    4.626055   8.933706  10.237311  10.124881  10.024759
    44  H    3.338573   2.509546   2.404889   3.030076   2.645926
    45  H    2.548623   2.418003   4.381393   4.550210   4.015114
    46  H    2.547221   2.678125   4.102790   4.794629   4.154229
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170129   0.000000
    23  C    1.526040   1.086241   0.000000
    24  H    2.189946   1.757756   1.087181   0.000000
    25  O    2.921235   2.720149   3.262396   3.774148   0.000000
    26  C    1.542514   2.891675   2.552081   2.776208   2.379007
    27  H    2.144661   3.115891   2.763662   3.765273   3.999420
    28  N    2.509789   3.714072   3.168167   2.870344   3.591399
    29  C    2.583230   2.800788   3.012935   3.203939   1.298806
    30  O    3.609705   3.563627   3.807074   3.686936   2.200562
    31  H    3.838862   3.274088   3.980930   4.393782   0.961178
    32  H    2.151390   1.752119   1.084614   1.747980   4.167621
    33  O    4.987007   6.630509   5.963777   5.658106   6.082059
    34  O    4.799513   4.465880   4.318305   3.413764   4.964226
    35  Cl   5.180008   6.281165   6.115070   6.009988   4.554858
    36  H    4.641977   4.190102   3.946687   2.931087   5.216451
    37  H    5.069470   6.668463   6.127140   5.911696   5.724392
    38  H    5.551647   7.342344   6.613857   6.361256   6.827549
    39  H    5.367759   4.697587   4.754687   3.908900   5.099316
    40  H    7.127891   8.049369   7.772233   7.302505   6.842473
    41  H    7.630322   8.092917   7.752803   6.932538   7.779427
    42  O    8.108551   8.065912   8.074073   7.354186   7.320918
    43  H    8.740030   8.779338   8.708845   7.929270   8.160405
    44  H    2.155495   3.781470   3.466331   3.813120   2.694842
    45  H    2.522621   3.457632   2.765072   2.199681   4.048635
    46  H    2.968159   4.542978   3.873745   3.632990   4.341186
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.482432   0.000000
    28  N    1.471859   4.600070   0.000000
    29  C    1.512482   4.273113   2.401491   0.000000
    30  O    2.395585   5.442367   2.633711   1.215538   0.000000
    31  H    3.217368   4.869726   4.266910   1.866694   2.284867
    32  H    3.481481   2.563463   4.060830   4.060572   4.889964
    33  O    3.997530   6.694376   2.972124   4.947741   4.949138
    34  O    4.118327   6.843341   3.240030   3.893375   3.216650
    35  Cl   3.668514   6.900221   3.360584   3.637236   3.309864
    36  H    4.265948   6.583677   3.435768   4.222441   3.774143
    37  H    3.883929   6.761142   3.070306   4.644913   4.602043
    38  H    4.699525   7.072718   3.782412   5.754957   5.843667
    39  H    4.683608   7.341018   3.997563   4.168055   3.353806
    40  H    5.698317   9.098727   4.731419   5.711946   4.981684
    41  H    6.505169   9.761654   5.197617   6.532363   5.657923
    42  O    6.854371  10.211607   5.925900   6.291557   5.140594
    43  H    7.513819  10.868616   6.464390   7.078391   5.964262
    44  H    1.086703   3.637584   2.074880   2.073193   2.942194
    45  H    2.049376   4.602889   1.008802   2.930066   3.134705
    46  H    2.063533   4.869084   1.012610   3.215712   3.483917
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.885432   0.000000
    33  O    6.706903   6.678613   0.000000
    34  O    5.137830   5.157332   5.219446   0.000000
    35  Cl   4.822071   7.103816   3.161305   5.130413   0.000000
    36  H    5.475559   4.642846   5.560733   0.953741   5.827833
    37  H    6.282822   6.928259   0.962447   5.379639   2.313194
    38  H    7.494510   7.241640   0.952524   6.116485   3.849916
    39  H    5.101120   5.599045   6.043886   0.953874   5.568179
    40  H    7.008613   8.739607   3.549826   5.209978   2.789576
    41  H    7.932034   8.608004   4.760190   4.009226   5.098225
    42  O    7.151676   9.052073   6.310460   4.132524   5.240003
    43  H    8.041231   9.651207   6.544357   4.638250   5.822329
    44  H    3.527532   4.284505   3.766661   5.017029   3.268364
    45  H    4.717028   3.554197   3.507003   2.836744   4.302867
    46  H    5.064065   4.635863   2.096350   3.991883   3.273428
                   36         37         38         39         40
    36  H    0.000000
    37  H    5.842671   0.000000
    38  H    6.404501   1.538656   0.000000
    39  H    1.517143   6.115301   6.961785   0.000000
    40  H    5.999908   3.103943   4.146062   5.622987   0.000000
    41  H    4.647547   4.892050   5.425398   4.365518   3.024341
    42  O    5.001126   6.108516   7.126859   3.938254   3.689984
    43  H    5.434259   6.424537   7.295222   4.519922   3.872572
    44  H    5.249876   3.492221   4.351461   5.588249   5.615150
    45  H    2.773429   3.817051   4.266225   3.669526   5.331393
    46  H    4.176969   2.333392   2.824410   4.815489   4.541522
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.600141   0.000000
    43  H    2.269395   0.956909   0.000000
    44  H    6.893709   7.285482   7.936803   0.000000
    45  H    5.244038   6.108856   6.590502   2.868974   0.000000
    46  H    5.241410   6.308495   6.752870   2.222244   1.621578
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.70D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.845346   -0.329471   -0.755359
      2          6           0        3.601556    0.779528    0.017482
      3          6           0        4.836909    0.271082    0.752980
      4          1           0        4.608692   -0.481232    1.499868
      5          1           0        5.302148    1.103183    1.269977
      6          1           0        5.578602   -0.130534    0.066589
      7          6           0        3.998153    1.900629   -0.940016
      8          1           0        3.149193    2.371749   -1.422876
      9          1           0        4.667973    1.530307   -1.711694
     10          1           0        4.519408    2.675521   -0.388035
     11          6           0        2.536602   -1.516982    0.135648
     12          8           0        1.472151   -1.612916    0.712482
     13          7           0        1.546350    0.157931   -1.242996
     14          1           0        1.548754    1.155578   -1.405702
     15          1           0        1.317325   -0.289203   -2.117825
     16         29           0        0.045658   -0.331118    0.060213
     17          1           0       -3.856092    1.274702   -1.585428
     18          1           0       -5.041760    2.004100    0.456638
     19          1           0       -5.507341    0.340428    0.787855
     20          6           0       -5.234032    1.035938    0.003473
     21          6           0       -4.027518    0.550753   -0.792116
     22          1           0       -4.530572   -1.557796   -0.690057
     23          6           0       -4.286751   -0.807802   -1.437037
     24          1           0       -3.437589   -1.170324   -2.011026
     25          8           0       -3.566478   -0.822202    1.744822
     26          6           0       -2.716667    0.579201    0.020418
     27          1           0       -6.084772    1.142658   -0.662019
     28          7           0       -1.518801    0.610790   -0.834267
     29          6           0       -2.534874   -0.557544    1.001420
     30          8           0       -1.484641   -1.158690    1.116170
     31          1           0       -3.360846   -1.524709    2.367769
     32          1           0       -5.127676   -0.737302   -2.118405
     33          8           0        0.363925    2.902669   -1.024421
     34          8           0       -0.220455   -2.248045   -1.633735
     35         17           0        0.345741    1.509449    1.813264
     36          1           0       -0.787324   -2.362867   -2.392086
     37          1           0        0.428180    2.856810   -0.065217
     38          1           0        0.433057    3.822139   -1.263372
     39          1           0       -0.134446   -3.116461   -1.248596
     40          1           0        2.903355    1.171565    0.752048
     41          1           0        3.463389   -0.666702   -1.583283
     42          8           0        3.423427   -2.454089    0.304675
     43          1           0        4.202279   -2.339395   -0.239300
     44          1           0       -2.702297    1.475959    0.634048
     45          1           0       -1.712876    0.162938   -1.717129
     46          1           0       -1.249069    1.563821   -1.044874
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4699650      0.1675079      0.1537613
 Leave Link  202 at Tue Jul 13 14:50:52 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2650.6649548559 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3072
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.23D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     231
 GePol: Fraction of low-weight points (<1% of avg)   =       7.52%
 GePol: Cavity surface area                          =    396.883 Ang**2
 GePol: Cavity volume                                =    451.331 Ang**3
 Leave Link  301 at Tue Jul 13 14:50:52 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.48D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   665   665   665   665   668 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Tue Jul 13 14:50:54 2021, MaxMem=  4294967296 cpu:        18.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 13 14:50:54 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-23516.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999459    0.032853    0.000240    0.001676 Ang=   3.77 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.72938710830    
 Leave Link  401 at Tue Jul 13 14:51:04 2021, MaxMem=  4294967296 cpu:       157.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28311552.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   3059.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.59D-15 for   2567    245.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   3059.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.39D-13 for   2122   2119.
 E= -3057.90932444826    
 DIIS: error= 3.24D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.90932444826     IErMin= 1 ErrMin= 3.24D-03
 ErrMax= 3.24D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-01 BMatP= 1.25D-01
 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.24D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.449 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 GapD=    0.449 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.04D-03 MaxDP=1.21D+00              OVMax= 2.95D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.95D-03    CP:  1.03D+00
 E= -3057.95673751070     Delta-E=       -0.047413062440 Rises=F Damp=F
 DIIS: error= 7.40D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.95673751070     IErMin= 2 ErrMin= 7.40D-04
 ErrMax= 7.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-03 BMatP= 1.25D-01
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.40D-03
 Coeff-Com: -0.111D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.110D+00 0.111D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.82D-04 MaxDP=1.71D-01 DE=-4.74D-02 OVMax= 7.63D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.16D-04    CP:  1.04D+00  1.06D+00
 E= -3057.95838544380     Delta-E=       -0.001647933099 Rises=F Damp=F
 DIIS: error= 2.88D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.95838544380     IErMin= 3 ErrMin= 2.88D-04
 ErrMax= 2.88D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-04 BMatP= 3.26D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03
 Coeff-Com: -0.511D-01 0.389D+00 0.662D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.510D-01 0.388D+00 0.663D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.41D-04 MaxDP=3.46D-02 DE=-1.65D-03 OVMax= 2.61D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.83D-05    CP:  1.04D+00  1.07D+00  9.48D-01
 E= -3057.95852864879     Delta-E=       -0.000143204996 Rises=F Damp=F
 DIIS: error= 1.92D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.95852864879     IErMin= 4 ErrMin= 1.92D-04
 ErrMax= 1.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-04 BMatP= 8.43D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03
 Coeff-Com: -0.387D-02-0.227D-01 0.331D+00 0.696D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.386D-02-0.227D-01 0.330D+00 0.696D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.76D-05 MaxDP=2.58D-03 DE=-1.43D-04 OVMax= 1.46D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.32D-05    CP:  1.04D+00  1.07D+00  9.83D-01  1.02D+00
 E= -3057.95856541595     Delta-E=       -0.000036767155 Rises=F Damp=F
 DIIS: error= 1.00D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.95856541595     IErMin= 5 ErrMin= 1.00D-04
 ErrMax= 1.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-05 BMatP= 2.32D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.284D-02-0.502D-01 0.112D+00 0.358D+00 0.577D+00
 Coeff:      0.284D-02-0.502D-01 0.112D+00 0.358D+00 0.577D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.50D-05 MaxDP=3.05D-03 DE=-3.68D-05 OVMax= 5.67D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.33D-05    CP:  1.04D+00  1.07D+00  9.91D-01  9.88D-01  9.75D-01
 E= -3057.95857045305     Delta-E=       -0.000005037105 Rises=F Damp=F
 DIIS: error= 4.77D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.95857045305     IErMin= 6 ErrMin= 4.77D-05
 ErrMax= 4.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-06 BMatP= 3.10D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-02-0.166D-01-0.561D-03 0.437D-01 0.239D+00 0.733D+00
 Coeff:      0.155D-02-0.166D-01-0.561D-03 0.437D-01 0.239D+00 0.733D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.04D-06 MaxDP=1.02D-03 DE=-5.04D-06 OVMax= 6.15D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.78D-06    CP:  1.04D+00  1.07D+00  9.93D-01  9.92D-01  9.88D-01
                    CP:  1.17D+00
 E= -3057.95857205468     Delta-E=       -0.000001601628 Rises=F Damp=F
 DIIS: error= 4.37D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.95857205468     IErMin= 7 ErrMin= 4.37D-05
 ErrMax= 4.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 3.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.505D-04 0.393D-02-0.246D-01-0.594D-01-0.293D-01 0.324D+00
 Coeff-Com:  0.786D+00
 Coeff:      0.505D-04 0.393D-02-0.246D-01-0.594D-01-0.293D-01 0.324D+00
 Coeff:      0.786D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.44D-06 MaxDP=4.23D-04 DE=-1.60D-06 OVMax= 6.66D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.50D-06    CP:  1.04D+00  1.07D+00  9.93D-01  1.00D+00  1.04D+00
                    CP:  1.20D+00  1.22D+00
 E= -3057.95857320398     Delta-E=       -0.000001149299 Rises=F Damp=F
 DIIS: error= 3.87D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.95857320398     IErMin= 8 ErrMin= 3.87D-05
 ErrMax= 3.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-07 BMatP= 1.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.413D-03 0.604D-02-0.753D-02-0.303D-01-0.778D-01-0.101D+00
 Coeff-Com:  0.229D+00 0.982D+00
 Coeff:     -0.413D-03 0.604D-02-0.753D-02-0.303D-01-0.778D-01-0.101D+00
 Coeff:      0.229D+00 0.982D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.68D-06 MaxDP=1.23D-03 DE=-1.15D-06 OVMax= 7.75D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.98D-06    CP:  1.04D+00  1.07D+00  9.91D-01  1.00D+00  1.07D+00
                    CP:  1.27D+00  1.39D+00  1.44D+00
 E= -3057.95857425966     Delta-E=       -0.000001055681 Rises=F Damp=F
 DIIS: error= 3.37D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.95857425966     IErMin= 9 ErrMin= 3.37D-05
 ErrMax= 3.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-07 BMatP= 6.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-03-0.152D-02 0.154D-01 0.335D-01 0.592D-02-0.243D+00
 Coeff-Com: -0.473D+00 0.175D+00 0.149D+01
 Coeff:     -0.115D-03-0.152D-02 0.154D-01 0.335D-01 0.592D-02-0.243D+00
 Coeff:     -0.473D+00 0.175D+00 0.149D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.39D-06 MaxDP=8.35D-04 DE=-1.06D-06 OVMax= 1.29D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.69D-06    CP:  1.04D+00  1.07D+00  9.95D-01  9.98D-01  1.06D+00
                    CP:  1.25D+00  1.70D+00  2.38D+00  2.10D+00
 E= -3057.95857568682     Delta-E=       -0.000001427161 Rises=F Damp=F
 DIIS: error= 2.46D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.95857568682     IErMin=10 ErrMin= 2.46D-05
 ErrMax= 2.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 4.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.592D-03-0.102D-01 0.196D-01 0.631D-01 0.117D+00 0.761D-02
 Coeff-Com: -0.583D+00-0.127D+01 0.791D+00 0.186D+01
 Coeff:      0.592D-03-0.102D-01 0.196D-01 0.631D-01 0.117D+00 0.761D-02
 Coeff:     -0.583D+00-0.127D+01 0.791D+00 0.186D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.48D-06 MaxDP=1.75D-03 DE=-1.43D-06 OVMax= 2.52D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.27D-06    CP:  1.04D+00  1.07D+00  1.00D+00  9.85D-01  1.04D+00
                    CP:  1.19D+00  2.17D+00  3.00D+00  3.00D+00  2.82D+00
 E= -3057.95857735789     Delta-E=       -0.000001671066 Rises=F Damp=F
 DIIS: error= 8.86D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.95857735789     IErMin=11 ErrMin= 8.86D-06
 ErrMax= 8.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-08 BMatP= 2.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-03-0.194D-02-0.112D-02 0.288D-02 0.228D-01 0.101D+00
 Coeff-Com:  0.414D-01-0.360D+00-0.414D+00 0.460D+00 0.115D+01
 Coeff:      0.182D-03-0.194D-02-0.112D-02 0.288D-02 0.228D-01 0.101D+00
 Coeff:      0.414D-01-0.360D+00-0.414D+00 0.460D+00 0.115D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.98D-06 MaxDP=7.16D-04 DE=-1.67D-06 OVMax= 1.13D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.93D-06    CP:  1.04D+00  1.07D+00  1.01D+00  9.81D-01  1.04D+00
                    CP:  1.15D+00  2.26D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00
 E= -3057.95857763257     Delta-E=       -0.000000274682 Rises=F Damp=F
 DIIS: error= 4.80D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.95857763257     IErMin=12 ErrMin= 4.80D-06
 ErrMax= 4.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 5.61D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.360D-04 0.108D-02-0.352D-02-0.965D-02-0.118D-01 0.283D-01
 Coeff-Com:  0.111D+00 0.970D-01-0.259D+00-0.172D+00 0.369D+00 0.849D+00
 Coeff:     -0.360D-04 0.108D-02-0.352D-02-0.965D-02-0.118D-01 0.283D-01
 Coeff:      0.111D+00 0.970D-01-0.259D+00-0.172D+00 0.369D+00 0.849D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.50D-07 MaxDP=1.63D-04 DE=-2.75D-07 OVMax= 2.06D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.18D-07    CP:  1.04D+00  1.07D+00  1.01D+00  9.78D-01  1.04D+00
                    CP:  1.16D+00  2.30D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.81D+00  1.22D+00
 E= -3057.95857765817     Delta-E=       -0.000000025600 Rises=F Damp=F
 DIIS: error= 3.71D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.95857765817     IErMin=13 ErrMin= 3.71D-06
 ErrMax= 3.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-09 BMatP= 1.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.374D-04 0.550D-03-0.545D-03-0.262D-02-0.617D-02-0.108D-01
 Coeff-Com:  0.164D-01 0.776D-01 0.140D-01-0.111D+00-0.105D+00 0.186D+00
 Coeff-Com:  0.942D+00
 Coeff:     -0.374D-04 0.550D-03-0.545D-03-0.262D-02-0.617D-02-0.108D-01
 Coeff:      0.164D-01 0.776D-01 0.140D-01-0.111D+00-0.105D+00 0.186D+00
 Coeff:      0.942D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.45D-07 MaxDP=5.72D-05 DE=-2.56D-08 OVMax= 6.51D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.82D-07    CP:  1.04D+00  1.07D+00  1.01D+00  9.77D-01  1.04D+00
                    CP:  1.16D+00  2.33D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  1.29D+00  1.19D+00
 E= -3057.95857766976     Delta-E=       -0.000000011591 Rises=F Damp=F
 DIIS: error= 3.38D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.95857766976     IErMin=14 ErrMin= 3.38D-06
 ErrMax= 3.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-09 BMatP= 6.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-04-0.589D-03 0.199D-02 0.528D-02 0.619D-02-0.160D-01
 Coeff-Com: -0.621D-01-0.491D-01 0.147D+00 0.890D-01-0.222D+00-0.446D+00
 Coeff-Com:  0.896D-01 0.146D+01
 Coeff:      0.190D-04-0.589D-03 0.199D-02 0.528D-02 0.619D-02-0.160D-01
 Coeff:     -0.621D-01-0.491D-01 0.147D+00 0.890D-01-0.222D+00-0.446D+00
 Coeff:      0.896D-01 0.146D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.17D-07 MaxDP=5.82D-05 DE=-1.16D-08 OVMax= 9.52D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.07D-07    CP:  1.04D+00  1.07D+00  1.01D+00  9.77D-01  1.03D+00
                    CP:  1.15D+00  2.34D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.89D+00  1.38D+00  1.40D+00  1.93D+00
 E= -3057.95857768620     Delta-E=       -0.000000016440 Rises=F Damp=F
 DIIS: error= 2.84D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.95857768620     IErMin=15 ErrMin= 2.84D-06
 ErrMax= 2.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-09 BMatP= 4.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.592D-04-0.107D-02 0.199D-02 0.656D-02 0.114D-01 0.404D-02
 Coeff-Com: -0.580D-01-0.126D+00 0.688D-01 0.198D+00-0.155D-01-0.486D+00
 Coeff-Com: -0.112D+01 0.879D+00 0.164D+01
 Coeff:      0.592D-04-0.107D-02 0.199D-02 0.656D-02 0.114D-01 0.404D-02
 Coeff:     -0.580D-01-0.126D+00 0.688D-01 0.198D+00-0.155D-01-0.486D+00
 Coeff:     -0.112D+01 0.879D+00 0.164D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.04D-07 MaxDP=1.10D-04 DE=-1.64D-08 OVMax= 1.73D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.25D-07    CP:  1.04D+00  1.07D+00  1.01D+00  9.76D-01  1.04D+00
                    CP:  1.14D+00  2.36D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00  1.52D+00  1.67D+00  3.00D+00  2.92D+00
 E= -3057.95857770894     Delta-E=       -0.000000022737 Rises=F Damp=F
 DIIS: error= 1.83D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.95857770894     IErMin=16 ErrMin= 1.83D-06
 ErrMax= 1.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 3.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.480D-05 0.137D-03-0.105D-02-0.239D-02-0.134D-02 0.172D-01
 Coeff-Com:  0.339D-01-0.497D-02-0.113D+00 0.380D-02 0.193D+00 0.238D+00
 Coeff-Com: -0.574D+00-0.103D+01 0.729D+00 0.152D+01
 Coeff:      0.480D-05 0.137D-03-0.105D-02-0.239D-02-0.134D-02 0.172D-01
 Coeff:      0.339D-01-0.497D-02-0.113D+00 0.380D-02 0.193D+00 0.238D+00
 Coeff:     -0.574D+00-0.103D+01 0.729D+00 0.152D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.83D-07 MaxDP=1.29D-04 DE=-2.27D-08 OVMax= 1.98D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.87D-07    CP:  1.04D+00  1.07D+00  1.01D+00  9.75D-01  1.04D+00
                    CP:  1.13D+00  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00  1.67D+00  2.00D+00  3.00D+00  3.00D+00
                    CP:  2.41D+00
 E= -3057.95857772279     Delta-E=       -0.000000013852 Rises=F Damp=F
 DIIS: error= 7.01D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.95857772279     IErMin=17 ErrMin= 7.01D-07
 ErrMax= 7.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-10 BMatP= 1.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-04 0.385D-03-0.111D-02-0.311D-02-0.416D-02 0.687D-02
 Coeff-Com:  0.329D-01 0.362D-01-0.738D-01-0.585D-01 0.968D-01 0.261D+00
 Coeff-Com:  0.784D-01-0.757D+00-0.176D+00 0.719D+00 0.842D+00
 Coeff:     -0.150D-04 0.385D-03-0.111D-02-0.311D-02-0.416D-02 0.687D-02
 Coeff:      0.329D-01 0.362D-01-0.738D-01-0.585D-01 0.968D-01 0.261D+00
 Coeff:      0.784D-01-0.757D+00-0.176D+00 0.719D+00 0.842D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.02D-07 MaxDP=3.77D-05 DE=-1.39D-08 OVMax= 6.90D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.44D-08    CP:  1.04D+00  1.07D+00  1.01D+00  9.74D-01  1.04D+00
                    CP:  1.13D+00  2.41D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.12D+00  1.71D+00  2.05D+00  3.00D+00  3.00D+00
                    CP:  2.89D+00  1.35D+00
 E= -3057.95857772463     Delta-E=       -0.000000001838 Rises=F Damp=F
 DIIS: error= 3.14D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.95857772463     IErMin=18 ErrMin= 3.14D-07
 ErrMax= 3.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 5.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.265D-05-0.110D-04 0.222D-03 0.445D-03 0.113D-03-0.452D-02
 Coeff-Com: -0.736D-02 0.376D-02 0.291D-01-0.657D-02-0.497D-01-0.546D-01
 Coeff-Com:  0.183D+00 0.263D+00-0.237D+00-0.416D+00 0.499D-01 0.125D+01
 Coeff:     -0.265D-05-0.110D-04 0.222D-03 0.445D-03 0.113D-03-0.452D-02
 Coeff:     -0.736D-02 0.376D-02 0.291D-01-0.657D-02-0.497D-01-0.546D-01
 Coeff:      0.183D+00 0.263D+00-0.237D+00-0.416D+00 0.499D-01 0.125D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=2.36D-05 DE=-1.84D-09 OVMax= 2.52D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.46D-08    CP:  1.04D+00  1.07D+00  1.01D+00  9.74D-01  1.04D+00
                    CP:  1.13D+00  2.41D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00  1.73D+00  2.11D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.46D+00  1.44D+00
 E= -3057.95857772499     Delta-E=       -0.000000000366 Rises=F Damp=F
 DIIS: error= 2.89D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3057.95857772499     IErMin=19 ErrMin= 2.89D-07
 ErrMax= 2.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-11 BMatP= 1.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.342D-05-0.992D-04 0.317D-03 0.842D-03 0.110D-02-0.241D-02
 Coeff-Com: -0.919D-02-0.850D-02 0.223D-01 0.140D-01-0.314D-01-0.723D-01
 Coeff-Com:  0.619D-02 0.230D+00 0.709D-02-0.244D+00-0.196D+00 0.184D+00
 Coeff-Com:  0.110D+01
 Coeff:      0.342D-05-0.992D-04 0.317D-03 0.842D-03 0.110D-02-0.241D-02
 Coeff:     -0.919D-02-0.850D-02 0.223D-01 0.140D-01-0.314D-01-0.723D-01
 Coeff:      0.619D-02 0.230D+00 0.709D-02-0.244D+00-0.196D+00 0.184D+00
 Coeff:      0.110D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.03D-08 MaxDP=7.95D-06 DE=-3.66D-10 OVMax= 8.39D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.19D-08    CP:  1.04D+00  1.07D+00  1.01D+00  9.74D-01  1.04D+00
                    CP:  1.13D+00  2.41D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00  1.73D+00  2.13D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.49D+00  1.51D+00  1.45D+00
 E= -3057.95857772504     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 2.57D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95857772504     IErMin=20 ErrMin= 2.57D-07
 ErrMax= 2.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 4.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-05-0.248D-04 0.184D-04 0.105D-03 0.211D-03 0.893D-03
 Coeff-Com: -0.235D-03-0.332D-02-0.418D-02 0.659D-02 0.786D-02 0.117D-05
 Coeff-Com: -0.625D-01-0.306D-01 0.832D-01 0.851D-01-0.671D-01-0.405D+00
 Coeff-Com:  0.271D+00 0.112D+01
 Coeff:      0.191D-05-0.248D-04 0.184D-04 0.105D-03 0.211D-03 0.893D-03
 Coeff:     -0.235D-03-0.332D-02-0.418D-02 0.659D-02 0.786D-02 0.117D-05
 Coeff:     -0.625D-01-0.306D-01 0.832D-01 0.851D-01-0.671D-01-0.405D+00
 Coeff:      0.271D+00 0.112D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.21D-08 MaxDP=8.16D-06 DE=-4.91D-11 OVMax= 7.65D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3057.95857772512     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 2.18D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95857772512     IErMin=20 ErrMin= 2.18D-07
 ErrMax= 2.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 2.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-04-0.129D-03-0.312D-03-0.374D-03 0.127D-02 0.369D-02
 Coeff-Com:  0.253D-02-0.102D-01-0.424D-02 0.151D-01 0.315D-01-0.159D-01
 Coeff-Com: -0.106D+00 0.125D-01 0.124D+00 0.789D-01-0.151D+00-0.478D+00
 Coeff-Com:  0.175D+00 0.132D+01
 Coeff:      0.289D-04-0.129D-03-0.312D-03-0.374D-03 0.127D-02 0.369D-02
 Coeff:      0.253D-02-0.102D-01-0.424D-02 0.151D-01 0.315D-01-0.159D-01
 Coeff:     -0.106D+00 0.125D-01 0.124D+00 0.789D-01-0.151D+00-0.478D+00
 Coeff:      0.175D+00 0.132D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.84D-08 MaxDP=9.39D-06 DE=-7.46D-11 OVMax= 8.17D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.67D-08    CP:  1.00D+00
 E= -3057.95857772509     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 1.74D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.95857772512     IErMin=20 ErrMin= 1.74D-07
 ErrMax= 1.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-12 BMatP= 1.59D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-04-0.314D-05 0.699D-04-0.733D-03-0.344D-03 0.556D-03
 Coeff-Com:  0.438D-02-0.282D-02-0.613D-02-0.534D-02 0.394D-01 0.344D-01
 Coeff-Com: -0.524D-01-0.728D-01 0.400D-01 0.296D+00-0.150D+00-0.840D+00
 Coeff-Com: -0.959D-01 0.181D+01
 Coeff:      0.154D-04-0.314D-05 0.699D-04-0.733D-03-0.344D-03 0.556D-03
 Coeff:      0.438D-02-0.282D-02-0.613D-02-0.534D-02 0.394D-01 0.344D-01
 Coeff:     -0.524D-01-0.728D-01 0.400D-01 0.296D+00-0.150D+00-0.840D+00
 Coeff:     -0.959D-01 0.181D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.29D-08 MaxDP=3.10D-06 DE= 2.27D-11 OVMax= 1.09D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.00D+00  1.62D+00
 E= -3057.95857772509     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.06D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3057.95857772512     IErMin=20 ErrMin= 1.06D-07
 ErrMax= 1.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-12 BMatP= 9.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.349D-05-0.725D-06-0.204D-03-0.339D-03 0.234D-03 0.210D-02
 Coeff-Com: -0.447D-03-0.430D-02-0.777D-02 0.159D-01 0.389D-01-0.196D-01
 Coeff-Com: -0.606D-01-0.164D-01 0.135D+00 0.183D+00-0.294D+00-0.741D+00
 Coeff-Com:  0.415D+00 0.135D+01
 Coeff:     -0.349D-05-0.725D-06-0.204D-03-0.339D-03 0.234D-03 0.210D-02
 Coeff:     -0.447D-03-0.430D-02-0.777D-02 0.159D-01 0.389D-01-0.196D-01
 Coeff:     -0.606D-01-0.164D-01 0.135D+00 0.183D+00-0.294D+00-0.741D+00
 Coeff:      0.415D+00 0.135D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.01D-08 MaxDP=5.29D-06 DE= 5.46D-12 OVMax= 9.01D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.43D-08    CP:  1.00D+00  1.80D+00  1.74D+00
 E= -3057.95857772539     Delta-E=       -0.000000000299 Rises=F Damp=F
 DIIS: error= 5.41D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95857772539     IErMin=20 ErrMin= 5.41D-08
 ErrMax= 5.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-12 BMatP= 4.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.656D-04 0.219D-03-0.584D-04-0.787D-05-0.109D-02 0.113D-02
 Coeff-Com:  0.805D-03-0.531D-03-0.116D-01-0.754D-03 0.159D-01 0.111D-01
 Coeff-Com: -0.256D-01-0.863D-01 0.133D+00 0.276D+00-0.169D+00-0.689D+00
 Coeff-Com:  0.307D+00 0.124D+01
 Coeff:     -0.656D-04 0.219D-03-0.584D-04-0.787D-05-0.109D-02 0.113D-02
 Coeff:      0.805D-03-0.531D-03-0.116D-01-0.754D-03 0.159D-01 0.111D-01
 Coeff:     -0.256D-01-0.863D-01 0.133D+00 0.276D+00-0.169D+00-0.689D+00
 Coeff:      0.307D+00 0.124D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.36D-08 MaxDP=2.93D-06 DE=-2.99D-10 OVMax= 5.51D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.40D-09    CP:  1.00D+00  1.76D+00  2.20D+00  1.47D+00
 E= -3057.95857772544     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 1.95D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95857772544     IErMin=20 ErrMin= 1.95D-08
 ErrMax= 1.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-13 BMatP= 1.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.239D-03 0.177D-03-0.344D-03-0.164D-02 0.944D-03 0.285D-02
 Coeff-Com:  0.313D-02-0.151D-01-0.187D-01 0.193D-01 0.346D-01-0.663D-02
 Coeff-Com: -0.109D+00-0.643D-02 0.277D+00 0.206D+00-0.519D+00-0.344D+00
 Coeff-Com:  0.499D+00 0.978D+00
 Coeff:      0.239D-03 0.177D-03-0.344D-03-0.164D-02 0.944D-03 0.285D-02
 Coeff:      0.313D-02-0.151D-01-0.187D-01 0.193D-01 0.346D-01-0.663D-02
 Coeff:     -0.109D+00-0.643D-02 0.277D+00 0.206D+00-0.519D+00-0.344D+00
 Coeff:      0.499D+00 0.978D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.75D-09 MaxDP=2.01D-06 DE=-5.09D-11 OVMax= 2.49D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.99D-09    CP:  1.00D+00  1.70D+00  2.41D+00  1.70D+00  1.35D+00
 E= -3057.95857772525     Delta-E=        0.000000000188 Rises=F Damp=F
 DIIS: error= 5.24D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.95857772544     IErMin=20 ErrMin= 5.24D-09
 ErrMax= 5.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-14 BMatP= 5.72D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-03-0.918D-05-0.252D-03-0.162D-03 0.668D-03 0.139D-02
 Coeff-Com: -0.144D-02-0.628D-02 0.176D-02 0.885D-02 0.413D-02-0.150D-01
 Coeff-Com: -0.341D-01 0.270D-01 0.112D+00-0.167D-01-0.200D+00-0.811D-01
 Coeff-Com:  0.303D+00 0.896D+00
 Coeff:      0.131D-03-0.918D-05-0.252D-03-0.162D-03 0.668D-03 0.139D-02
 Coeff:     -0.144D-02-0.628D-02 0.176D-02 0.885D-02 0.413D-02-0.150D-01
 Coeff:     -0.341D-01 0.270D-01 0.112D+00-0.167D-01-0.200D+00-0.811D-01
 Coeff:      0.303D+00 0.896D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.70D-09 MaxDP=1.26D-06 DE= 1.88D-10 OVMax= 6.07D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.69D-09    CP:  1.00D+00  1.69D+00  2.44D+00  1.69D+00  1.53D+00
                    CP:  1.43D+00
 E= -3057.95857772530     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 1.69D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3057.95857772544     IErMin=20 ErrMin= 1.69D-09
 ErrMax= 1.69D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-14 BMatP= 8.50D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.417D-05 0.656D-04-0.716D-04-0.572D-04-0.224D-04 0.955D-03
 Coeff-Com:  0.470D-03-0.148D-02-0.125D-02 0.168D-02 0.760D-02-0.704D-02
 Coeff-Com: -0.219D-01-0.286D-02 0.512D-01 0.154D-01-0.861D-01-0.848D-01
 Coeff-Com:  0.174D+00 0.954D+00
 Coeff:     -0.417D-05 0.656D-04-0.716D-04-0.572D-04-0.224D-04 0.955D-03
 Coeff:      0.470D-03-0.148D-02-0.125D-02 0.168D-02 0.760D-02-0.704D-02
 Coeff:     -0.219D-01-0.286D-02 0.512D-01 0.154D-01-0.861D-01-0.848D-01
 Coeff:      0.174D+00 0.954D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.21D-09 MaxDP=2.23D-07 DE=-4.91D-11 OVMax= 1.25D-07

 Error on total polarization charges =  0.01610
 SCF Done:  E(UBHandHLYP) =  -3057.95857773     A.U. after   27 cycles
            NFock= 27  Conv=0.12D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053149270365D+03 PE=-1.253769197519D+04 EE= 3.775919172244D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 13 15:11:03 2021, MaxMem=  4294967296 cpu:     19070.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.11387933D+03


 **** Warning!!: The largest beta MO coefficient is  0.11276818D+03

 Leave Link  801 at Tue Jul 13 15:11:04 2021, MaxMem=  4294967296 cpu:         8.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Tue Jul 13 15:11:06 2021, MaxMem=  4294967296 cpu:        43.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 13 15:11:07 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     227
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 13 15:33:34 2021, MaxMem=  4294967296 cpu:     21479.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.72D+02 1.72D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.19D+01 4.87D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.09D-01 1.16D-01.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.82D-03 3.59D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.60D-05 3.38D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 3.08D-07 4.08D-05.
    127 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.58D-09 2.90D-06.
     40 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 1.99D-11 2.60D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 2.16D-13 2.59D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 8.36D-15 3.35D-09.
      2 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 8.88D-16 1.91D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.02D-14
 Solved reduced A of dimension  1003 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.74 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 13 18:16:19 2021, MaxMem=  4294967296 cpu:    156011.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     227
 Leave Link  701 at Tue Jul 13 18:16:44 2021, MaxMem=  4294967296 cpu:       405.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 13 18:16:44 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 13 18:31:07 2021, MaxMem=  4294967296 cpu:     13784.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.55895997D-03-1.72553475D+00-4.95489039D+00
 Polarizability= 2.65585389D+02-4.72823239D+00 2.27533186D+02
                -4.14630821D+00-4.30393704D+00 2.20091172D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000062615   -0.000065975   -0.000021566
      2        6          -0.000237515   -0.000106908   -0.000137167
      3        6           0.000081962    0.000207327    0.000104044
      4        1          -0.000064176    0.000040453    0.000134781
      5        1          -0.000027252   -0.000108790    0.000153599
      6        1          -0.000273050   -0.000688868   -0.000419638
      7        6           0.000132028   -0.000013840    0.000016024
      8        1          -0.000022239   -0.000101174   -0.000044561
      9        1           0.000070169    0.000057136   -0.000000988
     10        1           0.000005902    0.000026641   -0.000020756
     11        6           0.000225363   -0.000175225   -0.000167401
     12        8           0.000027917   -0.000051187    0.000159078
     13        7          -0.000171064    0.000077904   -0.000048086
     14        1           0.000098142   -0.000003806    0.000047945
     15        1          -0.000145435    0.000115210    0.000022670
     16       29           0.000053154    0.000062215    0.000054069
     17        1           0.000025695    0.000181205   -0.000013961
     18        1          -0.000020407   -0.000024899   -0.000064870
     19        1           0.000027296   -0.000030769    0.000045314
     20        6           0.000045410    0.000021064    0.000039234
     21        6           0.000073369   -0.000159862    0.000008747
     22        1          -0.000034941   -0.000046124   -0.000044212
     23        6          -0.000156977   -0.000023838   -0.000148825
     24        1          -0.000955499    0.000349306    0.000001230
     25        8           0.000052145    0.000030133   -0.000003158
     26        6           0.000015490    0.000038777    0.000130960
     27        1           0.000006370   -0.000035439   -0.000006755
     28        7          -0.000052125   -0.000102781   -0.000223215
     29        6           0.000228973    0.000059814    0.000387315
     30        8          -0.000196383   -0.000064617   -0.000123228
     31        1           0.000033990   -0.000052808    0.000039443
     32        1           0.000020432    0.000004627   -0.000047340
     33        8          -0.000075472    0.000056322   -0.000001538
     34        8          -0.000005115   -0.000036256   -0.000077452
     35       17           0.000048656    0.000036328    0.000050226
     36        1           0.000589117   -0.000350014   -0.000255620
     37        1           0.000018302    0.000037362   -0.000068718
     38        1          -0.000004430   -0.000008144    0.000028692
     39        1          -0.000005162   -0.000058924    0.000139071
     40        1           0.000108191    0.000141177   -0.000084358
     41        1          -0.000003605    0.000080794   -0.000099301
     42        8          -0.000327103   -0.000232390    0.000115062
     43        1           0.000486727    0.000730167    0.000383866
     44        1          -0.000071360   -0.000107022   -0.000155375
     45        1           0.000331524    0.000302221    0.000040443
     46        1          -0.000019631   -0.000006521    0.000176283
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000955499 RMS     0.000185477
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 13 18:31:07 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001827023 RMS     0.000310649
 Search for a local minimum.
 Step number   2 out of a maximum of  276
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .31065D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  5.29D-05 DEPred=-5.03D-04 R=-1.05D-01
 Trust test=-1.05D-01 RLast= 6.37D-01 DXMaxT set to 1.50D-01
 ITU= -1  0
     Eigenvalues ---    0.00013   0.00085   0.00090   0.00098   0.00137
     Eigenvalues ---    0.00146   0.00160   0.00175   0.00205   0.00235
     Eigenvalues ---    0.00253   0.00274   0.00315   0.00332   0.00385
     Eigenvalues ---    0.00428   0.00457   0.00522   0.00666   0.00737
     Eigenvalues ---    0.00773   0.00882   0.00928   0.01230   0.01337
     Eigenvalues ---    0.01382   0.01715   0.01892   0.01946   0.02387
     Eigenvalues ---    0.02598   0.02839   0.03110   0.03340   0.03487
     Eigenvalues ---    0.03628   0.03770   0.03878   0.03952   0.04069
     Eigenvalues ---    0.04382   0.04463   0.04569   0.04710   0.04744
     Eigenvalues ---    0.04758   0.04782   0.04810   0.04877   0.04932
     Eigenvalues ---    0.04943   0.04988   0.05059   0.05135   0.05289
     Eigenvalues ---    0.05417   0.05455   0.05520   0.05909   0.05996
     Eigenvalues ---    0.06118   0.06357   0.06870   0.07420   0.09359
     Eigenvalues ---    0.11304   0.12647   0.12700   0.12928   0.12997
     Eigenvalues ---    0.13119   0.13609   0.14401   0.14641   0.15072
     Eigenvalues ---    0.15191   0.15685   0.15775   0.16033   0.16281
     Eigenvalues ---    0.16907   0.17835   0.18384   0.19299   0.19402
     Eigenvalues ---    0.19561   0.20265   0.21080   0.21769   0.23916
     Eigenvalues ---    0.24351   0.27522   0.27692   0.29465   0.30499
     Eigenvalues ---    0.30838   0.31575   0.31659   0.31854   0.33377
     Eigenvalues ---    0.34321   0.34918   0.34939   0.35035   0.35059
     Eigenvalues ---    0.35203   0.35305   0.35404   0.35451   0.35505
     Eigenvalues ---    0.35584   0.35846   0.36157   0.36201   0.36307
     Eigenvalues ---    0.36361   0.37085   0.41461   0.42250   0.46207
     Eigenvalues ---    0.47275   0.49135   0.49509   0.53189   0.54871
     Eigenvalues ---    0.56031   0.57234   0.57579   0.57870   0.79936
     Eigenvalues ---    0.80323   1.08153
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-1.24483544D-04.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC= -5.29D-05 SmlDif=  1.00D-05
 RMS Error=  0.1986459989D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.44246    0.55754
 Iteration  1 RMS(Cart)=  0.08441597 RMS(Int)=  0.00233915
 Iteration  2 RMS(Cart)=  0.00369343 RMS(Int)=  0.00005450
 Iteration  3 RMS(Cart)=  0.00000793 RMS(Int)=  0.00005424
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005424
 ITry= 1 IFail=0 DXMaxC= 4.06D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92695  -0.00062  -0.00026   0.00044   0.00018   2.92713
    R2        2.86554  -0.00021   0.00080   0.00044   0.00121   2.86675
    R3        2.77908   0.00021  -0.00157   0.00215   0.00055   2.77963
    R4        2.05378   0.00006   0.00106  -0.00070   0.00036   2.05413
    R5        2.88180  -0.00005   0.00126  -0.00129  -0.00003   2.88177
    R6        2.88514   0.00007   0.00025  -0.00021   0.00004   2.88517
    R7        2.05343  -0.00008   0.00023  -0.00025  -0.00001   2.05342
    R8        2.04920   0.00006  -0.00034   0.00040   0.00006   2.04926
    R9        2.04939  -0.00001  -0.00047   0.00010  -0.00037   2.04902
   R10        2.05497   0.00032   0.00157   0.00008   0.00165   2.05662
   R11        2.04915  -0.00001   0.00052   0.00000   0.00052   2.04967
   R12        2.05388   0.00002  -0.00013   0.00012  -0.00001   2.05387
   R13        2.05002   0.00001   0.00001  -0.00014  -0.00013   2.04989
   R14        2.29506  -0.00004  -0.00046   0.00011  -0.00037   2.29470
   R15        2.45897  -0.00022   0.00012   0.00030   0.00042   2.45939
   R16        3.82796   0.00010  -0.00931  -0.00327  -0.01255   3.81541
   R17        1.91019   0.00015  -0.00041   0.00087   0.00041   1.91061
   R18        1.90638  -0.00007  -0.00009  -0.00034  -0.00044   1.90594
   R19        3.86799   0.00019  -0.00333   0.00447   0.00119   3.86918
   R20        4.05368   0.00022  -0.02536   0.02386  -0.00157   4.05211
   R21        4.79416  -0.00011  -0.01855   0.02965   0.01108   4.80524
   R22        3.84262   0.00049  -0.00050  -0.00112  -0.00155   3.84107
   R23        3.84583  -0.00006   0.00551  -0.00291   0.00256   3.84839
   R24        4.86027   0.00038  -0.01536  -0.00825  -0.02358   4.83668
   R25        2.05523   0.00014   0.00037   0.00023   0.00060   2.05583
   R26        2.05248  -0.00006   0.00006  -0.00007  -0.00001   2.05247
   R27        2.04727   0.00005  -0.00013   0.00012  -0.00001   2.04726
   R28        2.88085  -0.00006   0.00066   0.00007   0.00073   2.88159
   R29        2.05105  -0.00001  -0.00005  -0.00002  -0.00007   2.05098
   R30        2.88380   0.00008  -0.00045  -0.00004  -0.00049   2.88331
   R31        2.91493   0.00094  -0.00177   0.00050  -0.00127   2.91366
   R32        2.05270   0.00002  -0.00018   0.00015  -0.00003   2.05267
   R33        2.05447  -0.00084  -0.00034  -0.00059  -0.00093   2.05354
   R34        2.04962   0.00001   0.00015   0.00008   0.00024   2.04986
   R35        2.45439  -0.00004  -0.00042   0.00001  -0.00042   2.45397
   R36        1.81636   0.00008   0.00009   0.00006   0.00014   1.81651
   R37        2.78141   0.00082  -0.00005   0.00028   0.00027   2.78168
   R38        2.85818   0.00033   0.00087  -0.00037   0.00050   2.85868
   R39        2.05357  -0.00018   0.00073  -0.00032   0.00041   2.05398
   R40        1.90636  -0.00022   0.00023  -0.00008   0.00015   1.90651
   R41        1.91355  -0.00005   0.00029  -0.00012   0.00021   1.91377
   R42        2.29703  -0.00011   0.00007   0.00009   0.00013   2.29716
   R43        1.81876  -0.00002   0.00054  -0.00066  -0.00012   1.81864
   R44        1.80001  -0.00001  -0.00001  -0.00004  -0.00005   1.79996
   R45        3.96153   0.00001  -0.00198  -0.01665  -0.01863   3.94290
   R46        1.80231  -0.00013  -0.00002   0.00011   0.00009   1.80240
   R47        1.80256   0.00010  -0.00004   0.00001  -0.00003   1.80253
   R48        4.37130   0.00002  -0.01762   0.02082   0.00320   4.37450
   R49        1.80830   0.00030  -0.00057   0.00072   0.00015   1.80844
    A1        1.94651  -0.00048   0.00007   0.01265   0.01283   1.95934
    A2        1.93842   0.00061   0.00647  -0.00918  -0.00281   1.93561
    A3        1.90142  -0.00033  -0.00454   0.00166  -0.00288   1.89855
    A4        1.84891   0.00004   0.00347   0.00388   0.00727   1.85618
    A5        1.89696   0.00014  -0.00427  -0.00702  -0.01127   1.88568
    A6        1.93109   0.00003  -0.00129  -0.00197  -0.00323   1.92786
    A7        1.97952  -0.00101  -0.00934   0.01272   0.00337   1.98289
    A8        1.91736   0.00019   0.00191  -0.00571  -0.00376   1.91360
    A9        1.85659   0.00042   0.00543  -0.00551  -0.00009   1.85650
   A10        1.91439   0.00056  -0.00046   0.00095   0.00052   1.91490
   A11        1.89100   0.00010   0.00387  -0.00562  -0.00178   1.88922
   A12        1.90280  -0.00026  -0.00105   0.00279   0.00175   1.90455
   A13        1.97470  -0.00010  -0.00060  -0.00226  -0.00286   1.97184
   A14        1.89824   0.00030   0.00344  -0.00008   0.00336   1.90159
   A15        1.95112  -0.00042  -0.00310   0.00144  -0.00165   1.94947
   A16        1.86946  -0.00012  -0.00284   0.00182  -0.00102   1.86844
   A17        1.89871   0.00005   0.00278  -0.00019   0.00259   1.90130
   A18        1.86678   0.00034   0.00038  -0.00064  -0.00027   1.86651
   A19        1.97678  -0.00011   0.00005  -0.00157  -0.00152   1.97527
   A20        1.93389   0.00009   0.00182  -0.00287  -0.00105   1.93284
   A21        1.90734   0.00006  -0.00178   0.00433   0.00255   1.90989
   A22        1.89059  -0.00001   0.00203  -0.00536  -0.00333   1.88726
   A23        1.86755   0.00003  -0.00226   0.00506   0.00280   1.87036
   A24        1.88443  -0.00007   0.00000   0.00074   0.00074   1.88517
   A25        2.11694   0.00018   0.00360   0.00225   0.00579   2.12273
   A26        2.09618  -0.00051  -0.00274  -0.00021  -0.00294   2.09324
   A27        2.07002   0.00033  -0.00085  -0.00197  -0.00281   2.06722
   A28        1.99795  -0.00006   0.00398   0.00208   0.00603   2.00399
   A29        1.95884   0.00007  -0.00031  -0.00153  -0.00181   1.95702
   A30        1.91897  -0.00020   0.00033   0.00226   0.00265   1.92161
   A31        1.93618  -0.00007   0.00380  -0.00033   0.00335   1.93952
   A32        1.87381   0.00014   0.00118  -0.00034   0.00075   1.87456
   A33        1.91775  -0.00006  -0.00157  -0.00482  -0.00630   1.91145
   A34        1.85436   0.00013  -0.00371   0.00516   0.00146   1.85582
   A35        2.45578  -0.00001   0.00736   0.00520   0.01265   2.46843
   A36        1.89058  -0.00006   0.00016  -0.01323  -0.01308   1.87750
   A37        1.41000   0.00002   0.00087   0.00147   0.00234   1.41234
   A38        1.67612  -0.00003   0.00088   0.00035   0.00111   1.67723
   A39        1.38301  -0.00021   0.00187   0.00384   0.00567   1.38868
   A40        1.74501   0.00017   0.00339   0.00289   0.00618   1.75119
   A41        1.40463  -0.00019  -0.00130   0.00351   0.00216   1.40679
   A42        1.40816  -0.00005  -0.00179   0.00009  -0.00176   1.40641
   A43        1.54671   0.00059   0.01896   0.01184   0.03086   1.57757
   A44        1.53164   0.00031  -0.00393   0.00386  -0.00009   1.53155
   A45        1.89108   0.00002  -0.00004   0.00008   0.00004   1.89113
   A46        1.94050   0.00001   0.00044  -0.00009   0.00035   1.94085
   A47        1.88277   0.00001  -0.00025   0.00000  -0.00025   1.88252
   A48        1.95324  -0.00004  -0.00003   0.00002  -0.00001   1.95323
   A49        1.88527   0.00002  -0.00003  -0.00001  -0.00003   1.88524
   A50        1.90884  -0.00002  -0.00012   0.00000  -0.00012   1.90872
   A51        1.86875   0.00042  -0.00066  -0.00027  -0.00093   1.86782
   A52        1.88715  -0.00025  -0.00145   0.00016  -0.00130   1.88585
   A53        1.81111  -0.00026  -0.00109  -0.00010  -0.00120   1.80991
   A54        1.94920  -0.00083  -0.00056  -0.00028  -0.00084   1.94836
   A55        1.97338  -0.00091  -0.00088  -0.00189  -0.00277   1.97061
   A56        1.96426   0.00183   0.00427   0.00236   0.00662   1.97089
   A57        1.94141   0.00012   0.00123   0.00039   0.00162   1.94303
   A58        1.96849   0.00029  -0.00029  -0.00008  -0.00037   1.96812
   A59        1.91700  -0.00012  -0.00121  -0.00069  -0.00191   1.91509
   A60        1.88405  -0.00002   0.00156   0.00048   0.00203   1.88608
   A61        1.87848  -0.00003   0.00036  -0.00026   0.00010   1.87858
   A62        1.87086  -0.00026  -0.00169   0.00016  -0.00153   1.86933
   A63        1.92833  -0.00004  -0.00046  -0.00007  -0.00053   1.92780
   A64        1.96723   0.00096   0.00320   0.00184   0.00493   1.97216
   A65        2.01522   0.00023   0.01074  -0.00004   0.01061   2.02583
   A66        1.90065  -0.00072  -0.00218  -0.00222  -0.00437   1.89628
   A67        1.87019  -0.00047  -0.00257   0.00012  -0.00220   1.86800
   A68        1.87488  -0.00014  -0.00427  -0.00056  -0.00484   1.87004
   A69        1.82593   0.00006  -0.00674   0.00075  -0.00602   1.81991
   A70        1.93989   0.00006  -0.00509  -0.00081  -0.00564   1.93425
   A71        1.90429   0.00009   0.00649  -0.00051   0.00592   1.91021
   A72        1.89917  -0.00018  -0.00199  -0.00007  -0.00211   1.89707
   A73        1.91994   0.00017   0.00051   0.00240   0.00284   1.92278
   A74        1.93666  -0.00002  -0.00117  -0.00129  -0.00264   1.93402
   A75        1.86194  -0.00013   0.00161   0.00030   0.00202   1.86396
   A76        2.01410  -0.00003   0.00364   0.00014   0.00365   2.01775
   A77        2.13110  -0.00030  -0.00082   0.00038  -0.00056   2.13054
   A78        2.13740   0.00032  -0.00300  -0.00048  -0.00322   2.13418
   A79        1.98187   0.00011  -0.00005  -0.00056  -0.00030   1.98157
   A80        1.67243  -0.00004   0.00003  -0.00753  -0.00746   1.66498
   A81        2.34831   0.00001   0.00408  -0.01451  -0.01048   2.33783
   A82        1.47374   0.00012   0.00005  -0.00294  -0.00294   1.47080
   A83        1.86624  -0.00012   0.00104  -0.00080   0.00012   1.86636
   A84        1.60146   0.00016  -0.00162   0.00691   0.00522   1.60668
   A85        2.30486  -0.00008  -0.00440   0.01941   0.01505   2.31991
   A86        1.03268   0.00004   0.00193   0.00034   0.00225   1.03493
   A87        1.87707   0.00004   0.00243  -0.02440  -0.02197   1.85510
   A88        2.38232  -0.00001  -0.00186   0.02086   0.01902   2.40134
   A89        2.31166   0.00039  -0.00795   0.00740  -0.00055   2.31110
   A90        1.98591  -0.00008   0.00739  -0.00402   0.00329   1.98920
   A91        1.83903  -0.00019  -0.00246   0.00404   0.00164   1.84067
   A92        2.55840   0.00029   0.00367  -0.01037  -0.00670   2.55171
   A93        1.97638  -0.00057  -0.00405   0.00344  -0.00061   1.97576
   A94        2.50480   0.00018   0.00063   0.01243   0.01306   2.51786
   A95        3.15501   0.00019   0.00426   0.00436   0.00852   3.16353
   A96        3.08613  -0.00002   0.00175   0.00182   0.00345   3.08957
   A97        2.92194   0.00034   0.02067   0.01558   0.03631   2.95825
   A98        3.34199  -0.00013   0.00570  -0.00717  -0.00142   3.34057
    D1        0.90779  -0.00046   0.03180  -0.09698  -0.06515   0.84264
    D2        3.05704  -0.00031   0.02603  -0.09096  -0.06491   2.99213
    D3       -1.16911  -0.00028   0.02891  -0.09376  -0.06484  -1.23395
    D4        2.96581  -0.00033   0.04048  -0.08993  -0.04948   2.91633
    D5       -1.16813  -0.00018   0.03471  -0.08392  -0.04924  -1.21737
    D6        0.88891  -0.00015   0.03759  -0.08671  -0.04917   0.83974
    D7       -1.18607  -0.00013   0.03998  -0.09723  -0.05722  -1.24330
    D8        0.96317   0.00003   0.03421  -0.09121  -0.05698   0.90619
    D9        3.02021   0.00006   0.03708  -0.09400  -0.05691   2.96329
   D10        1.64243   0.00064   0.05938   0.02011   0.07960   1.72203
   D11       -1.48876   0.00089   0.05915   0.01249   0.07169  -1.41706
   D12       -0.46868   0.00015   0.04923   0.02162   0.07088  -0.39780
   D13        2.68331   0.00040   0.04899   0.01401   0.06298   2.74629
   D14       -2.54425   0.00003   0.05106   0.02542   0.07653  -2.46772
   D15        0.60774   0.00027   0.05082   0.01781   0.06863   0.67637
   D16        0.48670  -0.00007  -0.03208  -0.03663  -0.06864   0.41807
   D17        2.57109   0.00001  -0.03057  -0.03653  -0.06708   2.50401
   D18       -1.66608   0.00000  -0.03263  -0.02899  -0.06159  -1.72768
   D19        2.60304  -0.00029  -0.02604  -0.02408  -0.05006   2.55298
   D20       -1.59576  -0.00020  -0.02453  -0.02398  -0.04850  -1.64426
   D21        0.45025  -0.00022  -0.02658  -0.01644  -0.04302   0.40724
   D22       -1.62725  -0.00009  -0.02980  -0.03122  -0.06097  -1.68822
   D23        0.45713   0.00000  -0.02829  -0.03112  -0.05941   0.39772
   D24        2.50314  -0.00002  -0.03034  -0.02358  -0.05392   2.44922
   D25       -1.06067  -0.00005  -0.05667   0.00401  -0.05268  -1.11334
   D26       -3.13568  -0.00003  -0.05505   0.00318  -0.05188   3.09562
   D27        1.09019  -0.00039  -0.05583   0.00316  -0.05268   1.03751
   D28        3.07165   0.00000  -0.05226   0.00168  -0.05058   3.02107
   D29        0.99663   0.00002  -0.05064   0.00085  -0.04977   0.94685
   D30       -1.06068  -0.00034  -0.05142   0.00083  -0.05058  -1.11126
   D31        0.99637  -0.00007  -0.05303   0.00109  -0.05194   0.94443
   D32       -1.07865  -0.00005  -0.05140   0.00027  -0.05114  -1.12979
   D33       -3.13596  -0.00041  -0.05219   0.00025  -0.05194   3.09528
   D34        1.05327   0.00036   0.02559  -0.09115  -0.06556   0.98771
   D35       -1.07539   0.00038   0.02153  -0.08090  -0.05937  -1.13476
   D36        3.13341   0.00038   0.02155  -0.08278  -0.06124   3.07217
   D37       -3.04285  -0.00040   0.01476  -0.07830  -0.06353  -3.10638
   D38        1.11168  -0.00038   0.01071  -0.06806  -0.05734   1.05433
   D39       -0.96271  -0.00038   0.01072  -0.06994  -0.05921  -1.02192
   D40       -0.97486  -0.00010   0.01856  -0.08291  -0.06435  -1.03921
   D41       -3.10352  -0.00008   0.01451  -0.07267  -0.05816   3.12151
   D42        1.10528  -0.00009   0.01452  -0.07454  -0.06002   1.04525
   D43        0.23408  -0.00005  -0.04537  -0.01597  -0.06135   0.17273
   D44       -2.91777  -0.00030  -0.04515  -0.00845  -0.05356  -2.97133
   D45       -0.09318   0.00059   0.04101   0.01030   0.05132  -0.04186
   D46        3.05854   0.00084   0.04076   0.00286   0.04361   3.10215
   D47        0.04396  -0.00003   0.02062   0.00412   0.02472   0.06868
   D48        2.98516   0.00010   0.01492   0.01128   0.02614   3.01130
   D49        1.47455  -0.00020   0.01889   0.00695   0.02578   1.50033
   D50       -3.00896   0.00027   0.04227   0.01869   0.06094  -2.94801
   D51        1.20990  -0.00008   0.03575   0.01310   0.04887   1.25877
   D52       -0.80239   0.00002   0.02823   0.01071   0.03891  -0.76348
   D53       -2.33595   0.00018   0.01928  -0.01471   0.00455  -2.33140
   D54        1.83663   0.00030   0.01827  -0.01635   0.00187   1.83850
   D55       -0.17286   0.00010   0.02282  -0.01978   0.00298  -0.16989
   D56        1.69323  -0.00031  -0.00271  -0.00264  -0.00536   1.68787
   D57       -2.45439  -0.00025  -0.00215  -0.00338  -0.00551  -2.45990
   D58       -0.40312  -0.00019  -0.00526  -0.00652  -0.01170  -0.41482
   D59       -0.29800   0.00016   0.00645   0.00840   0.01484  -0.28315
   D60        3.06325  -0.00018  -0.01423  -0.00718  -0.02146   3.04178
   D61       -1.70348   0.00036   0.00448   0.00517   0.00967  -1.69381
   D62       -2.47422   0.00016   0.00529   0.01406   0.01932  -2.45491
   D63        0.88702  -0.00018  -0.01538  -0.00152  -0.01699   0.87003
   D64        2.40348   0.00035   0.00333   0.01082   0.01414   2.41762
   D65        1.78715  -0.00004   0.00669   0.01406   0.02079   1.80793
   D66       -1.13479  -0.00038  -0.01399  -0.00152  -0.01552  -1.15032
   D67        0.38166   0.00015   0.00472   0.01082   0.01561   0.39728
   D68        2.83746  -0.00029  -0.00921  -0.01788  -0.02713   2.81032
   D69        0.59606  -0.00022  -0.01284  -0.00879  -0.02169   0.57436
   D70       -1.41132  -0.00046  -0.01034  -0.01097  -0.02128  -1.43260
   D71        1.09995   0.00022  -0.01902   0.03265   0.01360   1.11355
   D72       -3.07601  -0.00001  -0.01443   0.01210  -0.00220  -3.07821
   D73       -0.49189   0.00004  -0.01739   0.02525   0.00790  -0.48399
   D74        0.35657   0.00013   0.00544   0.00612   0.01152   0.36809
   D75        2.61618   0.00056  -0.00519   0.02725   0.02210   2.63829
   D76       -1.26761   0.00020  -0.00891   0.02330   0.01431  -1.25330
   D77       -2.99735   0.00020   0.01611   0.01071   0.02684  -2.97051
   D78        1.16562  -0.00011   0.01447   0.00856   0.02299   1.18861
   D79       -0.85963   0.00010   0.01007   0.00853   0.01850  -0.84112
   D80        0.35307   0.00008   0.02121   0.00316   0.02440   0.37748
   D81       -1.76714  -0.00024   0.01957   0.00101   0.02055  -1.74659
   D82        2.49080  -0.00002   0.01517   0.00097   0.01606   2.50686
   D83        1.88813   0.00030   0.01409   0.00514   0.01923   1.90737
   D84       -0.23208  -0.00002   0.01245   0.00299   0.01538  -0.21670
   D85       -2.25733   0.00019   0.00805   0.00295   0.01089  -2.24644
   D86        3.07798  -0.00042  -0.01747  -0.02391  -0.04143   3.03655
   D87       -0.27482  -0.00005   0.00386  -0.00825  -0.00441  -0.27923
   D88       -1.82762  -0.00060  -0.01610  -0.01962  -0.03580  -1.86342
   D89       -1.60339  -0.00013  -0.00346  -0.00354  -0.00699  -1.61038
   D90       -3.10404   0.00003  -0.01408   0.03785   0.02371  -3.08033
   D91        0.68830  -0.00011  -0.00842   0.02244   0.01399   0.70229
   D92       -0.16636  -0.00005  -0.00262  -0.00317  -0.00576  -0.17213
   D93       -1.66702   0.00011  -0.01324   0.03822   0.02494  -1.64208
   D94        2.12533  -0.00003  -0.00758   0.02281   0.01522   2.14055
   D95        1.58526   0.00003  -0.00241  -0.00250  -0.00485   1.58041
   D96        0.08461   0.00019  -0.01303   0.03889   0.02585   0.11046
   D97       -2.40623   0.00005  -0.00737   0.02348   0.01613  -2.39010
   D98        2.99421  -0.00005  -0.00500  -0.00290  -0.00779   2.98641
   D99        1.49355   0.00011  -0.01562   0.03849   0.02291   1.51647
   D100      -0.99728  -0.00003  -0.00996   0.02308   0.01319  -0.98410
   D101      -1.07634   0.00003  -0.00430   0.00621   0.00191  -1.07443
   D102      -3.13905   0.00054  -0.00182   0.00634   0.00453  -3.13452
   D103       0.90749  -0.00050  -0.00646   0.00494  -0.00153   0.90596
   D104       3.08941   0.00003  -0.00454   0.00616   0.00161   3.09102
   D105       1.02670   0.00054  -0.00206   0.00629   0.00423   1.03093
   D106      -1.20995  -0.00050  -0.00671   0.00489  -0.00182  -1.21178
   D107       1.00099   0.00004  -0.00442   0.00616   0.00174   1.00273
   D108      -1.06172   0.00055  -0.00193   0.00629   0.00436  -1.05736
   D109       2.98482  -0.00049  -0.00658   0.00489  -0.00170   2.98312
   D110      -3.07537   0.00023  -0.01017  -0.00544  -0.01561  -3.09098
   D111       1.08804  -0.00005  -0.01288  -0.00629  -0.01917   1.06887
   D112      -0.99755   0.00018  -0.00973  -0.00596  -0.01569  -1.01325
   D113      -1.02370   0.00011  -0.01219  -0.00584  -0.01803  -1.04173
   D114       3.13971  -0.00016  -0.01491  -0.00668  -0.02160   3.11812
   D115       1.05412   0.00007  -0.01176  -0.00636  -0.01812   1.03600
   D116       1.21780  -0.00031  -0.01029  -0.00670  -0.01698   1.20082
   D117      -0.90197  -0.00058  -0.01300  -0.00754  -0.02055  -0.92251
   D118      -2.98756  -0.00035  -0.00985  -0.00721  -0.01707  -3.00463
   D119      -0.74591  -0.00004  -0.01378   0.00146  -0.01226  -0.75817
   D120      -2.90325  -0.00040  -0.02200  -0.00023  -0.02230  -2.92554
   D121       1.33285  -0.00010  -0.01860   0.00042  -0.01817   1.31468
   D122      -2.76438   0.00004  -0.01193   0.00274  -0.00914  -2.77351
   D123       1.36147  -0.00031  -0.02016   0.00105  -0.01918   1.34230
   D124      -0.68561  -0.00002  -0.01675   0.00170  -0.01505  -0.70066
   D125       1.29001   0.00039  -0.01408   0.00273  -0.01130   1.27871
   D126      -0.86733   0.00004  -0.02231   0.00103  -0.02134  -0.88867
   D127      -2.91441   0.00033  -0.01890   0.00168  -0.01721  -2.93162
   D128      -3.09465   0.00016   0.00610  -0.00153   0.00458  -3.09007
   D129       0.01119  -0.00015   0.00093  -0.00022   0.00071   0.01190
   D130      -2.60111  -0.00064  -0.05286  -0.00013  -0.05302  -2.65412
   D131      -0.49007  -0.00037  -0.04772   0.00031  -0.04739  -0.53746
   D132       1.56618  -0.00044  -0.04613   0.00139  -0.04475   1.52143
   D133      -0.36539  -0.00001  -0.03847   0.00123  -0.03728  -0.40266
   D134       1.74565   0.00025  -0.03333   0.00167  -0.03165   1.71401
   D135      -2.48128   0.00018  -0.03174   0.00275  -0.02901  -2.51029
   D136       1.58839  -0.00023  -0.04924   0.00188  -0.04735   1.54105
   D137      -2.58375   0.00004  -0.04409   0.00233  -0.04172  -2.62547
   D138      -0.52750  -0.00003  -0.04250   0.00341  -0.03908  -0.56658
   D139      -0.81118   0.00075   0.05223  -0.00494   0.04727  -0.76391
   D140       2.36631   0.00107   0.05735  -0.00627   0.05109   2.41740
   D141      -3.01872  -0.00031   0.04202  -0.00745   0.03459  -2.98413
   D142       0.15877   0.00002   0.04714  -0.00879   0.03841   0.19718
   D143       1.27740   0.00002   0.05086  -0.00720   0.04365   1.32105
   D144      -1.82830   0.00035   0.05599  -0.00854   0.04746  -1.78083
   D145       0.10524   0.00004  -0.00698  -0.00715  -0.01418   0.09105
   D146       2.24491  -0.00002  -0.01541  -0.00905  -0.02433   2.22058
   D147      -1.94707   0.00010  -0.01447  -0.00668  -0.02115  -1.96821
   D148      -2.96710   0.00036  -0.02525   0.01045  -0.01482  -2.98192
   D149       0.13621   0.00001  -0.03060   0.01187  -0.01881   0.11741
   D150      -0.76540  -0.00004   0.00093  -0.00871  -0.00773  -0.77313
   D151       3.07108   0.00004  -0.00442   0.01318   0.00877   3.07986
   D152       0.71094   0.00009   0.00082  -0.01113  -0.01037   0.70057
   D153       0.55006  -0.00015   0.00511  -0.00447   0.00079   0.55085
   D154      -1.11990  -0.00010   0.00492   0.00381   0.00886  -1.11104
   D155      -3.12417  -0.00005   0.00703  -0.01078  -0.00372  -3.12789
         Item               Value     Threshold  Converged?
 Maximum Force            0.001827     0.000450     NO 
 RMS     Force            0.000311     0.000300     NO 
 Maximum Displacement     0.405616     0.001800     NO 
 RMS     Displacement     0.084783     0.001200     NO 
 Predicted change in Energy=-4.543976D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 13 18:31:09 2021, MaxMem=  4294967296 cpu:        25.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.848016   -0.255984   -0.781261
      2          6           0        3.615396    0.835069    0.006170
      3          6           0        4.821747    0.301480    0.771368
      4          1           0        4.551309   -0.403165    1.550025
      5          1           0        5.327311    1.130337    1.254168
      6          1           0        5.544779   -0.167172    0.106516
      7          6           0        4.059013    1.940747   -0.948659
      8          1           0        3.236493    2.385523   -1.498274
      9          1           0        4.780619    1.561860   -1.667686
     10          1           0        4.533911    2.735996   -0.384083
     11          6           0        2.559963   -1.480865    0.066109
     12          8           0        1.479851   -1.649761    0.594654
     13          7           0        1.543751    0.246805   -1.239189
     14          1           0        1.530081    1.254771   -1.316910
     15          1           0        1.327743   -0.128953   -2.149891
     16         29           0        0.038511   -0.363667    0.007308
     17          1           0       -3.867287    1.484353   -1.391393
     18          1           0       -4.976339    1.979903    0.760043
     19          1           0       -5.487719    0.301887    0.890779
     20          6           0       -5.211749    1.083695    0.193433
     21          6           0       -4.042543    0.668735   -0.693128
     22          1           0       -4.601386   -1.423089   -0.852502
     23          6           0       -4.366455   -0.584217   -1.501339
     24          1           0       -3.553506   -0.883136   -2.157578
     25          8           0       -3.574039   -1.026383    1.636192
     26          6           0       -2.713092    0.557752    0.079864
     27          1           0       -6.075244    1.299729   -0.427579
     28          7           0       -1.531137    0.650138   -0.792622
     29          6           0       -2.540048   -0.681150    0.930498
     30          8           0       -1.489349   -1.290109    0.984349
     31          1           0       -3.368949   -1.791720    2.180441
     32          1           0       -5.232248   -0.401529   -2.128783
     33          8           0        0.333301    2.959474   -0.807342
     34          8           0       -0.170497   -2.155008   -1.808802
     35         17           0        0.340163    1.340273    1.906633
     36          1           0       -0.715032   -2.219481   -2.589212
     37          1           0        0.406857    2.840341    0.144803
     38          1           0        0.407770    3.893849   -0.976612
     39          1           0       -0.084499   -3.047821   -1.484244
     40          1           0        2.911554    1.246363    0.724637
     41          1           0        3.453814   -0.567504   -1.628336
     42          8           0        3.483826   -2.380376    0.242557
     43          1           0        4.291500   -2.189853   -0.234084
     44          1           0       -2.653361    1.379804    0.788427
     45          1           0       -1.742524    0.276050   -1.705430
     46          1           0       -1.258556    1.616027   -0.928130
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548972   0.000000
     3  C    2.572360   1.524968   0.000000
     4  H    2.890979   2.189211   1.084421   0.000000
     5  H    3.494533   2.139004   1.084295   1.743944   0.000000
     6  H    2.840522   2.176482   1.088319   1.768162   1.745831
     7  C    2.513994   1.526768   2.495486   3.461171   2.667919
     8  H    2.764522   2.193360   3.465190   4.335626   3.677356
     9  H    2.797366   2.165124   2.745766   3.777244   3.003717
    10  H    3.457157   2.146973   2.710127   3.687196   2.427240
    11  C    1.517018   2.545796   2.964761   2.707195   3.985985
    12  O    2.389066   3.328851   3.873866   3.449723   4.792375
    13  N    1.470919   2.487707   3.845853   4.153021   4.616577
    14  H    2.075151   2.505041   4.013070   4.482844   4.587470
    15  H    2.049517   3.288054   4.574614   4.914871   5.400924
    16  Cu   2.920061   3.772410   4.889331   4.769369   5.635434
    17  H    6.963930   7.639718   9.031945   9.115230   9.574181
    18  H    8.282231   8.700396   9.940811   9.852876  10.350417
    19  H    8.520060   9.161524  10.310157  10.085325  10.852800
    20  C    8.228280   8.832632  10.080522   9.968370  10.592409
    21  C    6.952890   7.691600   8.991955   8.946228   9.581190
    22  H    7.540610   8.564584   9.716302   9.517574  10.465996
    23  C    7.257744   8.246024   9.506456   9.427095  10.222604
    24  H    6.577770   7.682916   8.951363   8.925510   9.724351
    25  O    6.905098   7.603285   8.544024   8.149668   9.166865
    26  C    5.685914   6.334990   7.570842   7.473704   8.145853
    27  H    9.064761   9.711465  11.008105  10.942321  11.527152
    28  N    4.471931   5.211436   6.551851   6.602544   7.173440
    29  C    5.669402   6.406465   7.428789   7.123793   8.079703
    30  O    4.795783   5.615304   6.512177   6.131575   7.238662
    31  H    7.055552   7.772294   8.570559   8.065730   9.220702
    32  H    8.193148   9.185205  10.487512  10.452350  11.193536
    33  O    4.082112   3.993375   5.450082   5.886944   5.704007
    34  O    3.711274   5.154383   6.133034   6.053604   7.099378
    35  Cl   4.007760   3.820228   4.738408   4.571706   5.034028
    36  H    4.451890   5.900753   6.950155   6.940218   7.905869
    37  H    4.050195   3.786167   5.131242   5.447152   5.325943
    38  H    4.818099   4.539919   5.953464   6.482063   6.067558
    39  H    4.109524   5.566631   6.354278   6.139357   7.365025
    40  H    2.128100   1.086624   2.131625   2.467996   2.475833
    41  H    1.087001   2.159844   2.895678   3.366524   3.834251
    42  O    2.442437   3.226805   3.043357   2.599683   4.092297
    43  H    2.474449   3.108857   2.738400   2.538267   3.783049
    44  H    5.950199   6.340818   7.552504   7.460984   7.998142
    45  H    4.712771   5.652378   7.016040   7.118402   7.711783
    46  H    4.515521   5.023766   6.448752   6.631208   6.954996
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786434   0.000000
     8  H    3.797339   1.084639   0.000000
     9  H    2.592544   1.086862   1.758251   0.000000
    10  H    3.113025   1.084756   1.745722   1.757014   0.000000
    11  C    3.261373   3.870960   4.225393   4.146750   4.677720
    12  O    4.354307   4.682483   4.873363   5.131059   5.433238
    13  N    4.241523   3.046374   2.739821   3.519985   3.983508
    14  H    4.490642   2.646067   2.055076   3.283800   3.476664
    15  H    4.782910   3.631316   3.223434   3.874755   4.648175
    16  Cu   5.510666   4.731663   4.477937   5.385243   5.474461
    17  H    9.672551   7.951763   7.161510   8.652665   8.553444
    18  H   10.757832   9.195586   8.527318  10.063144   9.608620
    19  H   11.070280   9.859487   9.282295  10.657018  10.391498
    20  C   10.829364   9.380083   8.713750  10.175452   9.901592
    21  C    9.656858   8.204787   7.521967   8.921638   8.827494
    22  H   10.268481   9.291241   8.738129   9.879092  10.048436
    23  C   10.049462   8.813026   8.162364   9.396930   9.564967
    24  H    9.403059   8.208913   7.564583   8.699175   9.036024
    25  O    9.286064   8.587712   8.237070   9.349594   9.163834
    26  C    8.289671   6.987986   6.420968   7.760017   7.581494
    27  H   11.724418  10.167871   9.435771  10.929608  10.706023
    28  N    7.179486   5.739320   5.122480   6.437020   6.426703
    29  C    8.142945   7.345283   6.976521   8.085408   7.965294
    30  O    7.177084   6.705168   6.481302   7.381024   7.373045
    31  H    9.294884   8.882410   8.637950   9.616134   9.462146
    32  H   11.008896   9.654350   8.937828  10.213961  10.405090
    33  O    6.145775   3.865062   3.038968   4.740480   4.227790
    34  O    6.346993   5.950110   5.685106   6.192622   6.934205
    35  Cl   5.709715   4.726850   4.590716   5.704604   4.978247
    36  H    7.117876   6.541439   6.165287   6.734236   7.547897
    37  H    5.953557   3.917036   3.303544   4.904021   4.162113
    38  H    6.637312   4.140889   3.247900   5.003755   4.326286
    39  H    6.520539   6.507024   6.367921   6.704639   7.482821
    40  H    3.051889   2.144470   2.518850   3.052236   2.465828
    41  H    2.746291   2.668249   2.963868   2.509214   3.691597
    42  O    3.027261   4.519064   5.079908   4.568580   5.260477
    43  H    2.403738   4.198396   4.862642   4.045962   4.934091
    44  H    8.370641   6.956155   6.397723   7.831328   7.407491
    45  H    7.522259   6.082907   5.411414   6.648768   6.869566
    46  H    7.108844   5.327514   4.595939   6.084530   5.924778
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214302   0.000000
    13  N    2.391930   2.638944   0.000000
    14  H    3.233744   3.477485   1.011050   0.000000
    15  H    2.873445   3.141421   1.008580   1.627726   0.000000
    16  Cu   2.758497   2.019028   2.047481   2.568594   2.524028
    17  H    7.226781   6.508374   5.552839   5.402761   5.492395
    18  H    8.321917   7.408387   7.036486   6.868264   7.256476
    19  H    8.283928   7.241798   7.347202   7.418315   7.475414
    20  C    8.184906   7.239494   6.956262   6.911055   7.051712
    21  C    6.985005   6.126225   5.628756   5.637968   5.621248
    22  H    7.220256   6.255164   6.379716   6.706824   6.205850
    23  C    7.157942   6.301418   5.974099   6.179404   5.749067
    24  H    6.532730   5.787675   5.301154   5.578551   4.939174
    25  O    6.348046   5.197614   6.006712   6.322698   6.258376
    26  C    5.653428   4.766433   4.467359   4.521208   4.666017
    27  H    9.085275   8.174589   7.734109   7.657277   7.733802
    28  N    4.692087   4.034863   3.133215   3.164097   3.259195
    29  C    5.234197   4.148564   4.716573   5.036326   4.975291
    30  O    4.156498   3.016183   4.062748   4.570466   4.371241
    31  H    6.302303   5.103502   6.323296   6.746337   6.601173
    32  H    8.167072   7.350337   6.864829   7.009390   6.565685
    33  O    5.043564   4.952294   3.001709   2.144284   3.511372
    34  O    3.380114   2.958973   3.005297   3.841941   2.542825
    35  Cl   4.034087   3.458393   3.541256   3.437215   4.425984
    36  H    4.280405   3.908848   3.606554   4.327783   2.955713
    37  H    4.828548   4.638394   3.151887   2.431516   3.863983
    38  H    5.882750   5.860874   3.828881   2.887926   4.290207
    39  H    3.442691   2.953570   3.683179   4.598604   3.310181
    40  H    2.827551   3.233296   2.593571   2.465046   3.558492
    41  H    2.122343   3.163779   2.112551   2.668037   2.232605
    42  O    1.301453   2.161872   3.586299   4.411729   3.929556
    43  H    1.894994   2.980584   3.807580   4.545699   4.086745
    44  H    5.990318   5.128279   4.796943   4.685004   5.172934
    45  H    4.973579   4.402594   3.319313   3.437846   3.128595
    46  H    5.016008   4.525827   3.134399   2.838688   3.350612
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.541673   0.000000
    18  H    5.586381   2.470677   0.000000
    19  H    5.635841   3.038476   1.759073   0.000000
    20  C    5.449287   2.116549   1.086118   1.083363   0.000000
    21  C    4.267489   1.087897   2.168604   2.175287   1.524870
    22  H    4.836351   3.046723   3.784342   2.607712   2.783971
    23  C    4.661372   2.130783   3.472825   2.786511   2.523629
    24  H    4.226011   2.508087   4.328274   3.799729   3.485032
    25  O    4.017831   3.944117   3.431011   2.445836   3.035800
    26  C    2.902687   2.086948   2.758160   2.902000   2.555935
    27  H    6.350906   2.416216   1.755185   1.754691   1.085334
    28  N    2.032605   2.551869   4.006054   4.313892   3.834995
    29  C    2.757180   3.441241   3.611893   3.107523   3.285716
    30  O    2.036482   4.358482   4.785644   4.304668   4.485170
    31  H    4.286330   4.872267   4.338936   3.245859   3.951218
    32  H    5.687285   2.442010   3.752602   3.110919   2.756628
    33  O    3.434213   4.490216   5.622148   6.620473   5.938660
    34  O    2.559461   5.204367   6.840510   6.449568   6.317624
    35  Cl   2.569405   5.347931   5.476221   6.006198   5.815893
    36  H    3.279297   5.008979   6.856462   6.422319   6.234947
    37  H    3.228041   4.739927   5.486135   6.461134   5.887012
    38  H    4.385304   4.924817   5.972252   7.151652   6.391007
    39  H    3.073197   5.904125   7.365115   6.786461   6.795051
    40  H    3.370628   7.105414   7.922007   8.453841   8.142278
    41  H    3.792252   7.606889   9.124753   9.330208   9.007624
    42  O    3.999082   8.464324   9.531748   9.386338   9.360301
    43  H    4.634775   9.022469  10.211170  10.154172  10.060350
    44  H    3.300911   2.497231   2.399407   3.034133   2.643303
    45  H    2.552410   2.464393   4.408995   4.557132   4.036521
    46  H    2.544920   2.652815   4.099298   4.787610   4.143551
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.171044   0.000000
    23  C    1.525782   1.086226   0.000000
    24  H    2.189080   1.758642   1.086687   0.000000
    25  O    2.918673   2.721474   3.266119   3.796529   0.000000
    26  C    1.541842   2.891141   2.556933   2.790807   2.381779
    27  H    2.144887   3.125148   2.760828   3.757254   3.990736
    28  N    2.513445   3.705171   3.172530   2.881669   3.589333
    29  C    2.591494   2.824655   3.042859   3.256395   1.298586
    30  O    3.629021   3.616141   3.867126   3.781279   2.200086
    31  H    3.842520   3.294470   4.001072   4.435988   0.961254
    32  H    2.149876   1.752274   1.084739   1.746696   4.161146
    33  O    4.940501   6.600003   5.926811   5.629926   6.093047
    34  O    4.920467   4.591622   4.490878   3.630986   4.972512
    35  Cl   5.139828   6.298246   6.121290   6.051613   4.582049
    36  H    4.796796   4.330606   4.146137   3.166870   5.239412
    37  H    5.021470   6.652364   6.100975   5.903365   5.746592
    38  H    5.503364   7.305948   6.566707   6.317118   6.847644
    39  H    5.486780   4.841603   4.940120   4.144062   5.099040
    40  H    7.120617   8.127584   7.827861   7.391816   6.932476
    41  H    7.654950   8.137578   7.821318   7.034362   7.762629
    42  O    8.174278   8.214999   8.239799   7.584618   7.320449
    43  H    8.822614   8.947279   8.896302   8.182388   8.168127
    44  H    2.151849   3.787303   3.469164   3.822317   2.712211
    45  H    2.543432   3.433315   2.768886   2.197227   4.027060
    46  H    2.950114   4.518458   3.850803   3.608900   4.349659
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480243   0.000000
    28  N    1.472001   4.604795   0.000000
    29  C    1.512746   4.273858   2.399870   0.000000
    30  O    2.393789   5.452635   2.631336   1.215606   0.000000
    31  H    3.219097   4.866502   4.263723   1.866226   2.283669
    32  H    3.484894   2.549316   4.073028   4.084767   4.948783
    33  O    3.979437   6.630869   2.968059   4.952814   4.958948
    34  O    4.170242   6.979185   3.279147   3.910345   3.207665
    35  Cl   3.643047   6.826978   3.356193   3.651658   3.334162
    36  H    4.339267   6.766784   3.482596   4.252706   3.772749
    37  H    3.866330   6.687207   3.071087   4.658590   4.621802
    38  H    4.688866   7.004311   3.783500   5.766916   5.858144
    39  H    4.728222   7.477081   4.030633   4.178735   3.340225
    40  H    5.703206   9.060518   4.732342   5.785988   5.086167
    41  H    6.497297   9.784238   5.199115   6.518200   5.637653
    42  O    6.860092  10.264895   5.950249   6.296642   5.145038
    43  H    7.530751  10.940018   6.502355   7.092425   5.975980
    44  H    1.086922   3.632405   2.071598   2.068950   2.919203
    45  H    2.051495   4.631769   1.008883   2.915543   3.122797
    46  H    2.061958   4.852945   1.012721   3.220829   3.486612
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.896317   0.000000
    33  O    6.723641   6.634597   0.000000
    34  O    5.126025   5.366414   5.235901   0.000000
    35  Cl   4.862290   7.097198   3.160304   5.126619   0.000000
    36  H    5.475020   4.891031   5.576346   0.953790   5.830773
    37  H    6.313202   6.890458   0.962384   5.394759   2.314886
    38  H    7.520391   7.182449   0.952499   6.133156   3.852067
    39  H    5.078908   5.823882   6.059731   0.953860   5.561812
    40  H    7.126994   8.785161   3.453852   5.242774   2.831605
    41  H    7.909208   8.702049   4.780293   3.960854   5.082366
    42  O    7.145799   9.247110   6.288250   4.196778   5.147329
    43  H    8.041823   9.873690   6.520087   4.731846   5.714677
    44  H    3.536712   4.281813   3.736575   5.040348   3.195799
    45  H    4.692645   3.580016   3.509470   2.896894   4.303156
    46  H    5.072446   4.615444   2.086492   4.022457   3.266163
                   36         37         38         39         40
    36  H    0.000000
    37  H    5.859631   0.000000
    38  H    6.421368   1.538653   0.000000
    39  H    1.518115   6.129084   6.977593   0.000000
    40  H    6.012137   3.024976   4.021488   5.682913   0.000000
    41  H    4.586020   4.903200   5.441213   4.323470   3.020039
    42  O    5.067071   6.060790   7.093264   4.019984   3.703125
    43  H    5.532890   6.366856   7.255766   4.631239   3.825046
    44  H    5.302869   3.451428   4.336624   5.600709   5.566880
    45  H    2.839804   3.823452   4.271231   3.721033   5.339211
    46  H    4.214942   2.328890   2.822670   4.841400   4.500901
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.605311   0.000000
    43  H    2.297319   0.956986   0.000000
    44  H    6.850572   7.218171   7.875219   0.000000
    45  H    5.264926   6.177863   6.682438   2.875278   0.000000
    46  H    5.240661   6.311255   6.765320   2.224376   1.622948
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.25D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.850385   -0.288218   -0.748636
      2          6           0        3.614950    0.825564    0.009153
      3          6           0        4.815549    0.314061    0.798110
      4          1           0        4.538985   -0.365495    1.596662
      5          1           0        5.319689    1.156717    1.257969
      6          1           0        5.541783   -0.176323    0.152707
      7          6           0        4.066533    1.900170   -0.976907
      8          1           0        3.248259    2.328978   -1.545232
      9          1           0        4.791844    1.497819   -1.679265
     10          1           0        4.539439    2.711837   -0.434457
     11          6           0        2.554800   -1.485582    0.134704
     12          8           0        1.471132   -1.636082    0.661526
     13          7           0        1.549920    0.202250   -1.230128
     14          1           0        1.538631    1.207323   -1.339323
     15          1           0        1.338825   -0.201365   -2.129998
     16         29           0        0.035871   -0.366495    0.025405
     17          1           0       -3.857732    1.443607   -1.454520
     18          1           0       -4.979097    2.007899    0.673474
     19          1           0       -5.494438    0.335646    0.853282
     20          6           0       -5.212698    1.094854    0.133629
     21          6           0       -4.038830    0.650464   -0.732269
     22          1           0       -4.600624   -1.444364   -0.829817
     23          6           0       -4.360114   -0.626537   -1.503019
     24          1           0       -3.543698   -0.947155   -2.144547
     25          8           0       -3.587901   -0.971965    1.651644
     26          6           0       -2.714384    0.561395    0.052068
     27          1           0       -6.071936    1.292874   -0.499179
     28          7           0       -1.526897    0.624522   -0.815501
     29          6           0       -2.548928   -0.650663    0.941978
     30          8           0       -1.499731   -1.259423    1.021328
     31          1           0       -3.387616   -1.720300    2.220757
     32          1           0       -5.221673   -0.462043   -2.141231
     33          8           0        0.341949    2.929115   -0.890615
     34          8           0       -0.165309   -2.213255   -1.735233
     35         17           0        0.329015    1.395345    1.872518
     36          1           0       -0.705140   -2.301117   -2.516628
     37          1           0        0.409405    2.839614    0.065222
     38          1           0        0.419222    3.857628   -1.088469
     39          1           0       -0.082999   -3.095654   -1.382466
     40          1           0        2.907467    1.260260    0.710052
     41          1           0        3.460807   -0.627033   -1.581799
     42          8           0        3.475860   -2.380715    0.344860
     43          1           0        4.286816   -2.206520   -0.132453
     44          1           0       -2.657474    1.405046    0.735013
     45          1           0       -1.733355    0.222502   -1.717499
     46          1           0       -1.251665    1.585251   -0.979360
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4718176      0.1660456      0.1528641
 Leave Link  202 at Tue Jul 13 18:31:09 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2647.0081695614 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3066
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.64D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     225
 GePol: Fraction of low-weight points (<1% of avg)   =       7.34%
 GePol: Cavity surface area                          =    400.133 Ang**2
 GePol: Cavity volume                                =    451.438 Ang**3
 Leave Link  301 at Tue Jul 13 18:31:09 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.62D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   665   665   665   665   665 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Tue Jul 13 18:31:11 2021, MaxMem=  4294967296 cpu:        28.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 13 18:31:12 2021, MaxMem=  4294967296 cpu:         9.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-23516.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999786   -0.020652    0.000863   -0.000563 Ang=  -2.37 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.72949705495    
 Leave Link  401 at Tue Jul 13 18:31:20 2021, MaxMem=  4294967296 cpu:       130.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28201068.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   3065.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.00D-15 for   2292    799.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   3065.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.99D-12 for   2570   2565.
 E= -3057.92826131816    
 DIIS: error= 3.03D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.92826131816     IErMin= 1 ErrMin= 3.03D-03
 ErrMax= 3.03D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-02 BMatP= 8.15D-02
 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.03D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.451 Goal=   None    Shift=    0.000
 Gap=     0.452 Goal=   None    Shift=    0.000
 GapD=    0.451 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.09D-03 MaxDP=9.11D-01              OVMax= 2.51D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.95D-03    CP:  9.70D-01
 E= -3057.95793199615     Delta-E=       -0.029670677987 Rises=F Damp=F
 DIIS: error= 6.12D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.95793199615     IErMin= 2 ErrMin= 6.12D-04
 ErrMax= 6.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-03 BMatP= 8.15D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.12D-03
 Coeff-Com: -0.108D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.108D+00 0.111D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.60D-04 MaxDP=1.54D-01 DE=-2.97D-02 OVMax= 6.63D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.36D-04    CP:  9.60D-01  1.03D+00
 E= -3057.95894897204     Delta-E=       -0.001016975889 Rises=F Damp=F
 DIIS: error= 1.95D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.95894897204     IErMin= 3 ErrMin= 1.95D-04
 ErrMax= 1.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-04 BMatP= 1.93D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03
 Coeff-Com: -0.403D-01 0.300D+00 0.740D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.402D-01 0.299D+00 0.741D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.91D-05 MaxDP=3.49D-02 DE=-1.02D-03 OVMax= 1.30D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.85D-05    CP:  9.57D-01  1.04D+00  1.07D+00
 E= -3057.95900989656     Delta-E=       -0.000060924526 Rises=F Damp=F
 DIIS: error= 1.02D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.95900989656     IErMin= 4 ErrMin= 1.02D-04
 ErrMax= 1.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-05 BMatP= 3.20D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03
 Coeff-Com: -0.631D-03-0.476D-01 0.337D+00 0.711D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.631D-03-0.475D-01 0.337D+00 0.711D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.90D-05 MaxDP=6.35D-03 DE=-6.09D-05 OVMax= 7.23D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.05D-05    CP:  9.58D-01  1.04D+00  1.10D+00  9.15D-01
 E= -3057.95902742773     Delta-E=       -0.000017531167 Rises=F Damp=F
 DIIS: error= 8.44D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.95902742773     IErMin= 5 ErrMin= 8.44D-05
 ErrMax= 8.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 9.67D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.273D-02-0.501D-01 0.131D+00 0.388D+00 0.528D+00
 Coeff:      0.273D-02-0.501D-01 0.131D+00 0.388D+00 0.528D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.03D-05 MaxDP=2.88D-03 DE=-1.75D-05 OVMax= 3.32D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.46D-06    CP:  9.58D-01  1.03D+00  1.11D+00  9.17D-01  9.68D-01
 E= -3057.95902972842     Delta-E=       -0.000002300690 Rises=F Damp=F
 DIIS: error= 4.56D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.95902972842     IErMin= 6 ErrMin= 4.56D-05
 ErrMax= 4.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 1.65D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-02-0.129D-01-0.246D-02 0.433D-01 0.215D+00 0.756D+00
 Coeff:      0.120D-02-0.129D-01-0.246D-02 0.433D-01 0.215D+00 0.756D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.44D-06 MaxDP=5.07D-04 DE=-2.30D-06 OVMax= 4.32D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.60D-06    CP:  9.58D-01  1.03D+00  1.12D+00  9.32D-01  1.01D+00
                    CP:  1.30D+00
 E= -3057.95903079445     Delta-E=       -0.000001066032 Rises=F Damp=F
 DIIS: error= 3.95D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.95903079445     IErMin= 7 ErrMin= 3.95D-05
 ErrMax= 3.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-07 BMatP= 1.82D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-03 0.730D-02-0.305D-01-0.760D-01-0.513D-01 0.270D+00
 Coeff-Com:  0.880D+00
 Coeff:     -0.226D-03 0.730D-02-0.305D-01-0.760D-01-0.513D-01 0.270D+00
 Coeff:      0.880D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.39D-06 MaxDP=1.00D-03 DE=-1.07D-06 OVMax= 4.94D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.07D-06    CP:  9.58D-01  1.03D+00  1.11D+00  9.39D-01  1.09D+00
                    CP:  1.40D+00  1.09D+00
 E= -3057.95903172589     Delta-E=       -0.000000931434 Rises=F Damp=F
 DIIS: error= 3.54D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.95903172589     IErMin= 8 ErrMin= 3.54D-05
 ErrMax= 3.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-07 BMatP= 7.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.454D-03 0.550D-02-0.168D-02-0.218D-01-0.781D-01-0.257D+00
 Coeff-Com:  0.699D-01 0.128D+01
 Coeff:     -0.454D-03 0.550D-02-0.168D-02-0.218D-01-0.781D-01-0.257D+00
 Coeff:      0.699D-01 0.128D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.63D-06 MaxDP=3.72D-04 DE=-9.31D-07 OVMax= 6.83D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.86D-06    CP:  9.58D-01  1.03D+00  1.11D+00  9.45D-01  1.11D+00
                    CP:  1.46D+00  1.39D+00  1.62D+00
 E= -3057.95903277841     Delta-E=       -0.000001052518 Rises=F Damp=F
 DIIS: error= 2.86D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.95903277841     IErMin= 9 ErrMin= 2.86D-05
 ErrMax= 2.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-07 BMatP= 4.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-03-0.569D-02 0.286D-01 0.668D-01 0.266D-01-0.326D+00
 Coeff-Com: -0.813D+00 0.327D+00 0.170D+01
 Coeff:      0.108D-03-0.569D-02 0.286D-01 0.668D-01 0.266D-01-0.326D+00
 Coeff:     -0.813D+00 0.327D+00 0.170D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.52D-06 MaxDP=7.10D-04 DE=-1.05D-06 OVMax= 1.19D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.48D-06    CP:  9.58D-01  1.03D+00  1.12D+00  9.51D-01  1.11D+00
                    CP:  1.51D+00  1.90D+00  2.83D+00  2.47D+00
 E= -3057.95903415612     Delta-E=       -0.000001377710 Rises=F Damp=F
 DIIS: error= 1.70D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.95903415612     IErMin=10 ErrMin= 1.70D-05
 ErrMax= 1.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 3.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.536D-03-0.999D-02 0.234D-01 0.721D-01 0.956D-01 0.941D-02
 Coeff-Com: -0.695D+00-0.102D+01 0.130D+01 0.122D+01
 Coeff:      0.536D-03-0.999D-02 0.234D-01 0.721D-01 0.956D-01 0.941D-02
 Coeff:     -0.695D+00-0.102D+01 0.130D+01 0.122D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.43D-06 MaxDP=9.77D-04 DE=-1.38D-06 OVMax= 1.40D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.62D-06    CP:  9.58D-01  1.03D+00  1.12D+00  9.58D-01  1.09D+00
                    CP:  1.56D+00  2.38D+00  3.00D+00  3.00D+00  2.01D+00
 E= -3057.95903503452     Delta-E=       -0.000000878404 Rises=F Damp=F
 DIIS: error= 8.16D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.95903503452     IErMin=11 ErrMin= 8.16D-06
 ErrMax= 8.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-08 BMatP= 1.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-03-0.117D-02-0.173D-02-0.224D-03 0.191D-01 0.101D+00
 Coeff-Com:  0.617D-01-0.374D+00-0.170D+00 0.326D+00 0.104D+01
 Coeff:      0.124D-03-0.117D-02-0.173D-02-0.224D-03 0.191D-01 0.101D+00
 Coeff:      0.617D-01-0.374D+00-0.170D+00 0.326D+00 0.104D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.05D-06 MaxDP=2.54D-04 DE=-8.78D-07 OVMax= 4.65D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.21D-07    CP:  9.58D-01  1.03D+00  1.12D+00  9.60D-01  1.09D+00
                    CP:  1.55D+00  2.48D+00  3.00D+00  3.00D+00  2.48D+00
                    CP:  1.46D+00
 E= -3057.95903514938     Delta-E=       -0.000000114865 Rises=F Damp=F
 DIIS: error= 4.99D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.95903514938     IErMin=12 ErrMin= 4.99D-06
 ErrMax= 4.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 3.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.512D-04 0.139D-02-0.485D-02-0.131D-01-0.102D-01 0.355D-01
 Coeff-Com:  0.147D+00 0.428D-01-0.297D+00-0.965D-01 0.397D+00 0.797D+00
 Coeff:     -0.512D-04 0.139D-02-0.485D-02-0.131D-01-0.102D-01 0.355D-01
 Coeff:      0.147D+00 0.428D-01-0.297D+00-0.965D-01 0.397D+00 0.797D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.20D-07 MaxDP=9.45D-05 DE=-1.15D-07 OVMax= 1.01D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.98D-07    CP:  9.58D-01  1.03D+00  1.12D+00  9.61D-01  1.09D+00
                    CP:  1.56D+00  2.55D+00  3.00D+00  3.00D+00  2.68D+00
                    CP:  1.56D+00  1.12D+00
 E= -3057.95903516802     Delta-E=       -0.000000018638 Rises=F Damp=F
 DIIS: error= 4.14D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.95903516802     IErMin=13 ErrMin= 4.14D-06
 ErrMax= 4.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-09 BMatP= 1.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-04 0.262D-03 0.397D-03 0.219D-03-0.497D-02-0.230D-01
 Coeff-Com: -0.181D-01 0.871D-01 0.418D-01-0.717D-01-0.244D+00 0.830D-02
 Coeff-Com:  0.122D+01
 Coeff:     -0.276D-04 0.262D-03 0.397D-03 0.219D-03-0.497D-02-0.230D-01
 Coeff:     -0.181D-01 0.871D-01 0.418D-01-0.717D-01-0.244D+00 0.830D-02
 Coeff:      0.122D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.50D-07 MaxDP=3.61D-05 DE=-1.86D-08 OVMax= 8.04D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.01D-07    CP:  9.58D-01  1.03D+00  1.12D+00  9.61D-01  1.09D+00
                    CP:  1.57D+00  2.57D+00  3.00D+00  3.00D+00  2.74D+00
                    CP:  1.61D+00  1.25D+00  1.31D+00
 E= -3057.95903518339     Delta-E=       -0.000000015368 Rises=F Damp=F
 DIIS: error= 3.67D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.95903518339     IErMin=14 ErrMin= 3.67D-06
 ErrMax= 3.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 6.41D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.518D-04-0.137D-02 0.470D-02 0.126D-01 0.102D-01-0.313D-01
 Coeff-Com: -0.141D+00-0.491D-01 0.285D+00 0.971D-01-0.374D+00-0.772D+00
 Coeff-Com: -0.685D-01 0.203D+01
 Coeff:      0.518D-04-0.137D-02 0.470D-02 0.126D-01 0.102D-01-0.313D-01
 Coeff:     -0.141D+00-0.491D-01 0.285D+00 0.971D-01-0.374D+00-0.772D+00
 Coeff:     -0.685D-01 0.203D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.13D-07 MaxDP=9.29D-05 DE=-1.54D-08 OVMax= 1.61D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.74D-07    CP:  9.58D-01  1.03D+00  1.12D+00  9.61D-01  1.09D+00
                    CP:  1.57D+00  2.62D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.72D+00  1.60D+00  2.03D+00  2.53D+00
 E= -3057.95903520965     Delta-E=       -0.000000026258 Rises=F Damp=F
 DIIS: error= 2.66D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.95903520965     IErMin=15 ErrMin= 2.66D-06
 ErrMax= 2.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 4.98D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.612D-04-0.110D-02 0.237D-02 0.689D-02 0.123D-01 0.682D-02
 Coeff-Com: -0.586D-01-0.134D+00 0.126D+00 0.137D+00 0.519D-01-0.471D+00
 Coeff-Com: -0.143D+01 0.121D+01 0.154D+01
 Coeff:      0.612D-04-0.110D-02 0.237D-02 0.689D-02 0.123D-01 0.682D-02
 Coeff:     -0.586D-01-0.134D+00 0.126D+00 0.137D+00 0.519D-01-0.471D+00
 Coeff:     -0.143D+01 0.121D+01 0.154D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.03D-06 MaxDP=1.38D-04 DE=-2.63D-08 OVMax= 2.29D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.98D-07    CP:  9.58D-01  1.03D+00  1.12D+00  9.62D-01  1.09D+00
                    CP:  1.55D+00  2.70D+00  3.00D+00  3.00D+00  2.92D+00
                    CP:  1.88D+00  2.05D+00  2.93D+00  3.00D+00  2.40D+00
 E= -3057.95903523321     Delta-E=       -0.000000023559 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.95903523321     IErMin=16 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-10 BMatP= 3.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-05 0.284D-03-0.159D-02-0.410D-02-0.214D-03 0.213D-01
 Coeff-Com:  0.533D-01-0.351D-01-0.105D+00 0.879D-02 0.242D+00 0.222D+00
 Coeff-Com: -0.656D+00-0.561D+00 0.712D+00 0.110D+01
 Coeff:     -0.149D-05 0.284D-03-0.159D-02-0.410D-02-0.214D-03 0.213D-01
 Coeff:      0.533D-01-0.351D-01-0.105D+00 0.879D-02 0.242D+00 0.222D+00
 Coeff:     -0.656D+00-0.561D+00 0.712D+00 0.110D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.33D-07 MaxDP=8.73D-05 DE=-2.36D-08 OVMax= 1.45D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.07D-07    CP:  9.58D-01  1.03D+00  1.12D+00  9.62D-01  1.09D+00
                    CP:  1.55D+00  2.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.97D+00  2.28D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00
 E= -3057.95903523928     Delta-E=       -0.000000006075 Rises=F Damp=F
 DIIS: error= 3.46D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.95903523928     IErMin=17 ErrMin= 3.46D-07
 ErrMax= 3.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 9.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-04 0.365D-03-0.128D-02-0.338D-02-0.289D-02 0.937D-02
 Coeff-Com:  0.366D-01 0.106D-01-0.759D-01-0.222D-01 0.104D+00 0.204D+00
 Coeff-Com: -0.201D-01-0.520D+00 0.147D-01 0.531D+00 0.735D+00
 Coeff:     -0.133D-04 0.365D-03-0.128D-02-0.338D-02-0.289D-02 0.937D-02
 Coeff:      0.366D-01 0.106D-01-0.759D-01-0.222D-01 0.104D+00 0.204D+00
 Coeff:     -0.201D-01-0.520D+00 0.147D-01 0.531D+00 0.735D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.64D-07 MaxDP=2.19D-05 DE=-6.07D-09 OVMax= 3.53D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.85D-08    CP:  9.58D-01  1.03D+00  1.12D+00  9.62D-01  1.09D+00
                    CP:  1.55D+00  2.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.99D+00  2.33D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.91D+00  1.30D+00
 E= -3057.95903523983     Delta-E=       -0.000000000546 Rises=F Damp=F
 DIIS: error= 1.78D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.95903523983     IErMin=18 ErrMin= 1.78D-07
 ErrMax= 1.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-11 BMatP= 2.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-05-0.178D-04 0.179D-03 0.490D-03-0.298D-03-0.345D-02
 Coeff-Com: -0.700D-02 0.890D-02 0.135D-01-0.466D-02-0.410D-01-0.227D-01
 Coeff-Com:  0.145D+00 0.620D-01-0.162D+00-0.189D+00 0.944D-01 0.110D+01
 Coeff:     -0.121D-05-0.178D-04 0.179D-03 0.490D-03-0.298D-03-0.345D-02
 Coeff:     -0.700D-02 0.890D-02 0.135D-01-0.466D-02-0.410D-01-0.227D-01
 Coeff:      0.145D+00 0.620D-01-0.162D+00-0.189D+00 0.944D-01 0.110D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.31D-08 MaxDP=1.78D-05 DE=-5.46D-10 OVMax= 9.34D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.35D-08    CP:  9.58D-01  1.03D+00  1.12D+00  9.62D-01  1.09D+00
                    CP:  1.55D+00  2.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.00D+00  2.35D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.95D+00  1.37D+00  1.27D+00
 E= -3057.95903523971     Delta-E=        0.000000000121 Rises=F Damp=F
 DIIS: error= 7.65D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -3057.95903523983     IErMin=19 ErrMin= 7.65D-08
 ErrMax= 7.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 3.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-05-0.676D-04 0.276D-03 0.710D-03 0.507D-03-0.279D-02
 Coeff-Com: -0.800D-02 0.401D-03 0.172D-01 0.223D-02-0.294D-01-0.432D-01
 Coeff-Com:  0.431D-01 0.112D+00-0.458D-01-0.148D+00-0.118D+00 0.289D+00
 Coeff-Com:  0.930D+00
 Coeff:      0.182D-05-0.676D-04 0.276D-03 0.710D-03 0.507D-03-0.279D-02
 Coeff:     -0.800D-02 0.401D-03 0.172D-01 0.223D-02-0.294D-01-0.432D-01
 Coeff:      0.431D-01 0.112D+00-0.458D-01-0.148D+00-0.118D+00 0.289D+00
 Coeff:      0.930D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.81D-08 MaxDP=2.39D-06 DE= 1.21D-10 OVMax= 1.80D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.47D-08    CP:  9.58D-01  1.03D+00  1.12D+00  9.62D-01  1.09D+00
                    CP:  1.55D+00  2.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.00D+00  2.35D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.96D+00  1.40D+00  1.31D+00  1.08D+00
 E= -3057.95903523979     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 6.26D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3057.95903523983     IErMin=20 ErrMin= 6.26D-08
 ErrMax= 6.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-12 BMatP= 1.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-05-0.233D-04 0.586D-04 0.136D-03 0.288D-03 0.317D-04
 Coeff-Com: -0.105D-02-0.270D-02 0.240D-02 0.248D-02 0.203D-02-0.908D-02
 Coeff-Com: -0.313D-01 0.205D-01 0.367D-01 0.936D-02-0.722D-01-0.259D+00
 Coeff-Com:  0.291D+00 0.101D+01
 Coeff:      0.130D-05-0.233D-04 0.586D-04 0.136D-03 0.288D-03 0.317D-04
 Coeff:     -0.105D-02-0.270D-02 0.240D-02 0.248D-02 0.203D-02-0.908D-02
 Coeff:     -0.313D-01 0.205D-01 0.367D-01 0.936D-02-0.722D-01-0.259D+00
 Coeff:      0.291D+00 0.101D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.33D-08 MaxDP=3.75D-06 DE=-8.28D-11 OVMax= 1.31D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3057.95903523993     Delta-E=       -0.000000000143 Rises=F Damp=F
 DIIS: error= 4.90D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95903523993     IErMin=20 ErrMin= 4.90D-08
 ErrMax= 4.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 3.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-04-0.668D-04-0.165D-03-0.115D-03 0.868D-03 0.194D-02
 Coeff-Com: -0.532D-03-0.453D-02-0.340D-04 0.881D-02 0.111D-01-0.187D-01
 Coeff-Com: -0.289D-01 0.198D-01 0.459D-01 0.235D-01-0.128D+00-0.242D+00
 Coeff-Com:  0.158D+00 0.115D+01
 Coeff:      0.128D-04-0.668D-04-0.165D-03-0.115D-03 0.868D-03 0.194D-02
 Coeff:     -0.532D-03-0.453D-02-0.340D-04 0.881D-02 0.111D-01-0.187D-01
 Coeff:     -0.289D-01 0.198D-01 0.459D-01 0.235D-01-0.128D+00-0.242D+00
 Coeff:      0.158D+00 0.115D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.21D-08 MaxDP=2.40D-06 DE=-1.43D-10 OVMax= 1.15D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  1.00D+00
 E= -3057.95903523987     Delta-E=        0.000000000063 Rises=F Damp=F
 DIIS: error= 4.08D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.95903523993     IErMin=20 ErrMin= 4.08D-08
 ErrMax= 4.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-13 BMatP= 1.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.348D-06 0.141D-04-0.344D-04-0.146D-03-0.191D-03 0.665D-03
 Coeff-Com:  0.324D-03-0.497D-03-0.208D-02 0.599D-03 0.118D-01-0.166D-02
 Coeff-Com: -0.137D-01-0.886D-02 0.194D-01 0.101D+00-0.746D-01-0.379D+00
 Coeff-Com: -0.596D-01 0.141D+01
 Coeff:      0.348D-06 0.141D-04-0.344D-04-0.146D-03-0.191D-03 0.665D-03
 Coeff:      0.324D-03-0.497D-03-0.208D-02 0.599D-03 0.118D-01-0.166D-02
 Coeff:     -0.137D-01-0.886D-02 0.194D-01 0.101D+00-0.746D-01-0.379D+00
 Coeff:     -0.596D-01 0.141D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.46D-09 MaxDP=1.78D-06 DE= 6.28D-11 OVMax= 1.20D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.93D-09    CP:  1.00D+00  1.33D+00
 E= -3057.95903523974     Delta-E=        0.000000000130 Rises=F Damp=F
 DIIS: error= 3.14D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3057.95903523993     IErMin=20 ErrMin= 3.14D-08
 ErrMax= 3.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-13 BMatP= 8.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.440D-05 0.438D-05-0.203D-03-0.162D-03 0.425D-03 0.737D-03
 Coeff-Com: -0.440D-03-0.259D-02-0.212D-02 0.106D-01 0.698D-02-0.117D-01
 Coeff-Com: -0.192D-01-0.192D-02 0.848D-01 0.934D-01-0.181D+00-0.647D+00
 Coeff-Com:  0.332D+00 0.134D+01
 Coeff:      0.440D-05 0.438D-05-0.203D-03-0.162D-03 0.425D-03 0.737D-03
 Coeff:     -0.440D-03-0.259D-02-0.212D-02 0.106D-01 0.698D-02-0.117D-01
 Coeff:     -0.192D-01-0.192D-02 0.848D-01 0.934D-01-0.181D+00-0.647D+00
 Coeff:      0.332D+00 0.134D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.20D-09 MaxDP=1.02D-06 DE= 1.30D-10 OVMax= 1.27D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.52D-09    CP:  1.00D+00  1.38D+00  1.46D+00
 E= -3057.95903523978     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 2.17D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3057.95903523993     IErMin=20 ErrMin= 2.17D-08
 ErrMax= 2.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-13 BMatP= 5.42D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-04 0.123D-03 0.297D-04-0.565D-03-0.777D-04 0.484D-03
 Coeff-Com:  0.132D-02-0.753D-03-0.841D-02 0.179D-02 0.955D-02 0.613D-02
 Coeff-Com: -0.126D-01-0.706D-01 0.432D-01 0.267D+00 0.968D-01-0.104D+01
 Coeff-Com: -0.132D+00 0.184D+01
 Coeff:      0.327D-04 0.123D-03 0.297D-04-0.565D-03-0.777D-04 0.484D-03
 Coeff:      0.132D-02-0.753D-03-0.841D-02 0.179D-02 0.955D-02 0.613D-02
 Coeff:     -0.126D-01-0.706D-01 0.432D-01 0.267D+00 0.968D-01-0.104D+01
 Coeff:     -0.132D+00 0.184D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.97D-09 MaxDP=8.57D-07 DE=-4.37D-11 OVMax= 1.52D-06

 Error on total polarization charges =  0.01616
 SCF Done:  E(UBHandHLYP) =  -3057.95903524     A.U. after   24 cycles
            NFock= 24  Conv=0.50D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053144182571D+03 PE=-1.253041467327D+04 EE= 3.772303285896D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 13 18:49:14 2021, MaxMem=  4294967296 cpu:     17079.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.11631563D+03


 **** Warning!!: The largest beta MO coefficient is  0.11684356D+03

 Leave Link  801 at Tue Jul 13 18:49:15 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Tue Jul 13 18:49:18 2021, MaxMem=  4294967296 cpu:        49.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 13 18:49:19 2021, MaxMem=  4294967296 cpu:        14.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     222
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 13 19:12:54 2021, MaxMem=  4294967296 cpu:     22477.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.73D+02 1.53D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.20D+01 4.57D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.14D-01 1.17D-01.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 4.01D-03 3.83D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.77D-05 3.49D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 3.21D-07 4.12D-05.
    121 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.68D-09 3.12D-06.
     40 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 2.17D-11 2.32D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 2.27D-13 2.18D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 9.21D-15 3.70D-09.
      1 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 7.77D-16 1.34D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   996 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.68 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 00:06:50 2021, MaxMem=  4294967296 cpu:    152879.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     222
 Leave Link  701 at Wed Jul 14 00:07:19 2021, MaxMem=  4294967296 cpu:       438.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 00:07:19 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 00:21:16 2021, MaxMem=  4294967296 cpu:     13307.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.80099192D-02-1.47105330D+00-4.98685930D+00
 Polarizability= 2.66040067D+02-3.92658875D+00 2.27189581D+02
                -3.80551627D+00-4.88868842D+00 2.19819627D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000057990   -0.000016421    0.000136540
      2        6           0.000140027    0.000044416   -0.000086745
      3        6          -0.000073065    0.000023907    0.000002182
      4        1          -0.000041523   -0.000104360   -0.000091856
      5        1          -0.000011556    0.000062779   -0.000032348
      6        1          -0.000152815   -0.000186833    0.000122150
      7        6          -0.000123108    0.000042980   -0.000002754
      8        1          -0.000086246   -0.000055255    0.000005043
      9        1          -0.000018082   -0.000070738    0.000002386
     10        1           0.000036493   -0.000019441   -0.000009045
     11        6           0.000054660   -0.000016586    0.000058926
     12        8          -0.000015475    0.000003543   -0.000019045
     13        7           0.000029911    0.000025768   -0.000031841
     14        1           0.000113011    0.000054584    0.000051789
     15        1          -0.000020072   -0.000020740    0.000020259
     16       29          -0.000019860   -0.000010078    0.000008681
     17        1          -0.000010315   -0.000041543    0.000001075
     18        1           0.000011046    0.000012534   -0.000001242
     19        1          -0.000008424    0.000028376   -0.000019708
     20        6          -0.000014986   -0.000005206   -0.000013582
     21        6          -0.000000653    0.000034523   -0.000019331
     22        1           0.000011591    0.000016914   -0.000005777
     23        6          -0.000007828    0.000031428    0.000083538
     24        1           0.000059954   -0.000001910   -0.000010647
     25        8          -0.000010004    0.000041888    0.000052444
     26        6          -0.000012873   -0.000006775   -0.000006954
     27        1          -0.000001958    0.000014576   -0.000015018
     28        7           0.000019109   -0.000029353    0.000037135
     29        6          -0.000000303   -0.000077825   -0.000102544
     30        8           0.000026616    0.000030350   -0.000000183
     31        1          -0.000022973   -0.000000798   -0.000009834
     32        1           0.000014131   -0.000003762    0.000001953
     33        8           0.000090603   -0.000028751   -0.000023598
     34        8          -0.000011136   -0.000019694   -0.000015764
     35       17           0.000045930    0.000060872   -0.000098866
     36        1           0.000016000    0.000024109    0.000108761
     37        1          -0.000035130   -0.000016123    0.000032311
     38        1          -0.000007570    0.000012495   -0.000031889
     39        1          -0.000009834   -0.000010404   -0.000016313
     40        1          -0.000054044   -0.000082730    0.000037615
     41        1          -0.000008906    0.000046304    0.000112253
     42        8          -0.000018121    0.000025434   -0.000011141
     43        1           0.000202737    0.000158113   -0.000098395
     44        1          -0.000007533    0.000040585    0.000018249
     45        1          -0.000023714   -0.000011550   -0.000096294
     46        1           0.000014277    0.000000398   -0.000022576
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000202737 RMS     0.000055460
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 14 00:21:16 2021, MaxMem=  4294967296 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000456177 RMS     0.000080139
 Search for a local minimum.
 Step number   3 out of a maximum of  276
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .80139D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.58D-04 DEPred=-4.54D-04 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 4.75D-01 DXNew= 2.5227D-01 1.4262D+00
 Trust test= 1.01D+00 RLast= 4.75D-01 DXMaxT set to 2.52D-01
 ITU=  1 -1  0
     Eigenvalues ---    0.00015   0.00055   0.00067   0.00087   0.00110
     Eigenvalues ---    0.00159   0.00169   0.00178   0.00206   0.00243
     Eigenvalues ---    0.00247   0.00285   0.00334   0.00367   0.00392
     Eigenvalues ---    0.00409   0.00434   0.00523   0.00609   0.00651
     Eigenvalues ---    0.00708   0.00784   0.00859   0.01223   0.01294
     Eigenvalues ---    0.01518   0.01735   0.01835   0.02034   0.02339
     Eigenvalues ---    0.02545   0.02861   0.03054   0.03257   0.03540
     Eigenvalues ---    0.03670   0.03822   0.03844   0.03908   0.04004
     Eigenvalues ---    0.04386   0.04457   0.04532   0.04695   0.04726
     Eigenvalues ---    0.04741   0.04772   0.04844   0.04863   0.04914
     Eigenvalues ---    0.04946   0.04966   0.05036   0.05096   0.05277
     Eigenvalues ---    0.05329   0.05457   0.05587   0.05921   0.06027
     Eigenvalues ---    0.06102   0.06388   0.06899   0.07320   0.09410
     Eigenvalues ---    0.11229   0.12640   0.12700   0.12971   0.12983
     Eigenvalues ---    0.13112   0.13556   0.14339   0.14523   0.15142
     Eigenvalues ---    0.15449   0.15642   0.15679   0.16177   0.16430
     Eigenvalues ---    0.16759   0.17491   0.17957   0.19245   0.19382
     Eigenvalues ---    0.19518   0.20153   0.20973   0.22380   0.24268
     Eigenvalues ---    0.24309   0.27603   0.27833   0.30134   0.30443
     Eigenvalues ---    0.31243   0.31601   0.31667   0.32348   0.33737
     Eigenvalues ---    0.34277   0.34798   0.34967   0.35036   0.35096
     Eigenvalues ---    0.35191   0.35307   0.35358   0.35448   0.35552
     Eigenvalues ---    0.35565   0.35991   0.36151   0.36220   0.36280
     Eigenvalues ---    0.36586   0.37198   0.41371   0.42223   0.46049
     Eigenvalues ---    0.47303   0.49381   0.49630   0.53194   0.54938
     Eigenvalues ---    0.55937   0.57247   0.57592   0.57868   0.80230
     Eigenvalues ---    0.80375   1.03160
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2    1
 RFO step:  Lambda=-5.13581601D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC= -5.29D-05 SmlDif=  1.00D-05
 RMS Error=  0.3507669158D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.96731   -0.03082    0.06351
 Iteration  1 RMS(Cart)=  0.02156810 RMS(Int)=  0.00024318
 Iteration  2 RMS(Cart)=  0.00030283 RMS(Int)=  0.00006084
 Iteration  3 RMS(Cart)=  0.00000023 RMS(Int)=  0.00006084
 ITry= 1 IFail=0 DXMaxC= 8.20D-02 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92713  -0.00045  -0.00004  -0.00082  -0.00086   2.92627
    R2        2.86675  -0.00032   0.00005  -0.00134  -0.00126   2.86549
    R3        2.77963  -0.00026  -0.00020  -0.00042  -0.00061   2.77903
    R4        2.05413  -0.00010   0.00011  -0.00038  -0.00027   2.05386
    R5        2.88177  -0.00016   0.00014  -0.00087  -0.00072   2.88105
    R6        2.88517  -0.00011   0.00003  -0.00065  -0.00062   2.88455
    R7        2.05342   0.00003   0.00003  -0.00022  -0.00020   2.05323
    R8        2.04926   0.00001  -0.00004   0.00012   0.00008   2.04934
    R9        2.04902   0.00003  -0.00004  -0.00004  -0.00008   2.04894
   R10        2.05662  -0.00009   0.00013  -0.00023  -0.00010   2.05652
   R11        2.04967   0.00004   0.00004   0.00009   0.00014   2.04981
   R12        2.05387   0.00001  -0.00001   0.00010   0.00009   2.05396
   R13        2.04989   0.00000   0.00001  -0.00002  -0.00002   2.04988
   R14        2.29470   0.00004  -0.00004   0.00005   0.00003   2.29473
   R15        2.45939  -0.00001   0.00000   0.00010   0.00010   2.45949
   R16        3.81541   0.00012  -0.00065   0.00445   0.00379   3.81920
   R17        1.91061   0.00003  -0.00006   0.00042   0.00035   1.91096
   R18        1.90594  -0.00002   0.00000   0.00008   0.00023   1.90617
   R19        3.86918  -0.00007  -0.00042  -0.00131  -0.00157   3.86761
   R20        4.05211  -0.00007  -0.00284  -0.01925  -0.02212   4.02999
   R21        4.80524   0.00002  -0.00248   0.02842   0.02585   4.83110
   R22        3.84107  -0.00002  -0.00001   0.00162   0.00166   3.84272
   R23        3.84839  -0.00002   0.00054  -0.00259  -0.00202   3.84637
   R24        4.83668  -0.00005  -0.00098  -0.04005  -0.04111   4.79557
   R25        2.05583  -0.00004   0.00002  -0.00014  -0.00012   2.05571
   R26        2.05247   0.00001   0.00001   0.00006   0.00006   2.05253
   R27        2.04726  -0.00002  -0.00001   0.00005   0.00004   2.04730
   R28        2.88159   0.00001   0.00005  -0.00005   0.00000   2.88159
   R29        2.05098   0.00001   0.00000   0.00003   0.00003   2.05101
   R30        2.88331  -0.00009  -0.00004  -0.00007  -0.00010   2.88321
   R31        2.91366  -0.00007  -0.00016  -0.00001  -0.00017   2.91349
   R32        2.05267  -0.00002  -0.00002  -0.00013  -0.00015   2.05252
   R33        2.05354   0.00005  -0.00001   0.00020   0.00019   2.05373
   R34        2.04986  -0.00001   0.00001  -0.00005  -0.00004   2.04982
   R35        2.45397   0.00004  -0.00003   0.00007   0.00004   2.45401
   R36        1.81651   0.00000   0.00001  -0.00002  -0.00001   1.81649
   R37        2.78168   0.00000  -0.00001   0.00019   0.00016   2.78184
   R38        2.85868   0.00002   0.00008  -0.00017  -0.00012   2.85856
   R39        2.05398   0.00004   0.00007  -0.00007   0.00000   2.05398
   R40        1.90651   0.00009   0.00002   0.00023   0.00025   1.90676
   R41        1.91377   0.00006   0.00003   0.00010   0.00013   1.91390
   R42        2.29716   0.00001   0.00000   0.00011   0.00011   2.29727
   R43        1.81864  -0.00006   0.00007   0.00019   0.00025   1.81889
   R44        1.79996   0.00002   0.00000   0.00003   0.00003   1.79999
   R45        3.94290   0.00005   0.00038  -0.00317  -0.00280   3.94010
   R46        1.80240  -0.00010   0.00000  -0.00016  -0.00016   1.80224
   R47        1.80253   0.00000   0.00000   0.00007   0.00007   1.80260
   R48        4.37450  -0.00011  -0.00211  -0.00435  -0.00646   4.36804
   R49        1.80844   0.00026  -0.00007   0.00059   0.00052   1.80896
    A1        1.95934  -0.00016  -0.00041   0.00069   0.00027   1.95961
    A2        1.93561  -0.00003   0.00083  -0.00062   0.00021   1.93582
    A3        1.89855   0.00006  -0.00042  -0.00109  -0.00151   1.89704
    A4        1.85618   0.00021   0.00016   0.00173   0.00188   1.85806
    A5        1.88568  -0.00006  -0.00012  -0.00094  -0.00105   1.88463
    A6        1.92786  -0.00003  -0.00004   0.00028   0.00024   1.92810
    A7        1.98289  -0.00029  -0.00117  -0.00108  -0.00226   1.98063
    A8        1.91360  -0.00013   0.00034  -0.00191  -0.00156   1.91204
    A9        1.85650   0.00013   0.00062  -0.00076  -0.00014   1.85636
   A10        1.91490   0.00040  -0.00007   0.00389   0.00382   1.91872
   A11        1.88922  -0.00006   0.00050  -0.00132  -0.00083   1.88838
   A12        1.90455  -0.00006  -0.00018   0.00113   0.00095   1.90551
   A13        1.97184  -0.00010   0.00002  -0.00241  -0.00239   1.96945
   A14        1.90159  -0.00003   0.00028   0.00108   0.00136   1.90295
   A15        1.94947   0.00006  -0.00030   0.00092   0.00062   1.95009
   A16        1.86844   0.00011  -0.00029   0.00200   0.00171   1.87016
   A17        1.90130  -0.00009   0.00023  -0.00212  -0.00189   1.89941
   A18        1.86651   0.00007   0.00005   0.00077   0.00082   1.86733
   A19        1.97527  -0.00012   0.00006  -0.00208  -0.00203   1.97324
   A20        1.93284  -0.00007   0.00024  -0.00066  -0.00042   1.93243
   A21        1.90989   0.00005  -0.00029   0.00151   0.00122   1.91111
   A22        1.88726   0.00007   0.00034  -0.00019   0.00015   1.88741
   A23        1.87036   0.00006  -0.00035   0.00132   0.00098   1.87133
   A24        1.88517   0.00002  -0.00002   0.00024   0.00022   1.88539
   A25        2.12273  -0.00002   0.00022   0.00025   0.00049   2.12321
   A26        2.09324  -0.00044  -0.00022  -0.00161  -0.00184   2.09140
   A27        2.06722   0.00046  -0.00001   0.00136   0.00135   2.06857
   A28        2.00399  -0.00012   0.00026  -0.00167  -0.00146   2.00253
   A29        1.95702  -0.00001   0.00002  -0.00119  -0.00114   1.95588
   A30        1.92161   0.00003  -0.00005   0.00116   0.00111   1.92272
   A31        1.93952  -0.00008   0.00032  -0.00103  -0.00077   1.93875
   A32        1.87456  -0.00003   0.00011   0.00031   0.00038   1.87494
   A33        1.91145   0.00007   0.00003  -0.00004   0.00002   1.91147
   A34        1.85582   0.00002  -0.00047   0.00095   0.00055   1.85637
   A35        2.46843   0.00002   0.00042   0.00984   0.01032   2.47875
   A36        1.87750  -0.00002   0.00045  -0.01307  -0.01269   1.86481
   A37        1.41234   0.00001   0.00002   0.00029   0.00033   1.41267
   A38        1.67723   0.00002   0.00006   0.00408   0.00412   1.68136
   A39        1.38868   0.00004   0.00003  -0.00143  -0.00142   1.38727
   A40        1.75119  -0.00006   0.00018   0.00052   0.00057   1.75176
   A41        1.40679   0.00002  -0.00022   0.01146   0.01121   1.41801
   A42        1.40641   0.00003  -0.00015   0.00031   0.00011   1.40652
   A43        1.57757  -0.00002   0.00115   0.01078   0.01196   1.58953
   A44        1.53155  -0.00001  -0.00044   0.00678   0.00634   1.53790
   A45        1.89113   0.00000  -0.00001  -0.00001  -0.00002   1.89111
   A46        1.94085  -0.00001   0.00004  -0.00019  -0.00015   1.94069
   A47        1.88252   0.00000  -0.00002   0.00003   0.00001   1.88253
   A48        1.95323   0.00002   0.00000  -0.00006  -0.00006   1.95317
   A49        1.88524  -0.00001   0.00000  -0.00003  -0.00003   1.88520
   A50        1.90872   0.00000  -0.00001   0.00027   0.00026   1.90898
   A51        1.86782  -0.00004  -0.00005   0.00010   0.00005   1.86787
   A52        1.88585   0.00002  -0.00012   0.00012   0.00000   1.88585
   A53        1.80991   0.00002  -0.00009   0.00051   0.00043   1.81034
   A54        1.94836   0.00005  -0.00004   0.00029   0.00025   1.94862
   A55        1.97061   0.00007  -0.00001  -0.00031  -0.00032   1.97029
   A56        1.97089  -0.00013   0.00027  -0.00064  -0.00037   1.97052
   A57        1.94303   0.00000   0.00009  -0.00038  -0.00030   1.94273
   A58        1.96812  -0.00004  -0.00002  -0.00020  -0.00022   1.96790
   A59        1.91509   0.00002  -0.00008   0.00048   0.00041   1.91550
   A60        1.88608   0.00001   0.00011  -0.00027  -0.00016   1.88593
   A61        1.87858   0.00000   0.00004   0.00005   0.00009   1.87867
   A62        1.86933   0.00002  -0.00014   0.00034   0.00020   1.86953
   A63        1.92780   0.00002  -0.00003   0.00031   0.00028   1.92808
   A64        1.97216  -0.00002   0.00020   0.00040   0.00061   1.97277
   A65        2.02583  -0.00001   0.00088  -0.00115  -0.00027   2.02556
   A66        1.89628   0.00001  -0.00011   0.00096   0.00085   1.89713
   A67        1.86800   0.00001  -0.00022   0.00014  -0.00010   1.86790
   A68        1.87004   0.00000  -0.00033  -0.00041  -0.00073   1.86931
   A69        1.81991   0.00001  -0.00057   0.00007  -0.00050   1.81941
   A70        1.93425  -0.00003  -0.00040  -0.00208  -0.00244   1.93181
   A71        1.91021   0.00002   0.00055   0.00419   0.00472   1.91493
   A72        1.89707   0.00001  -0.00016  -0.00120  -0.00137   1.89570
   A73        1.92278   0.00001  -0.00004   0.00093   0.00088   1.92367
   A74        1.93402   0.00001  -0.00005  -0.00105  -0.00114   1.93288
   A75        1.86396  -0.00002   0.00012  -0.00068  -0.00052   1.86343
   A76        2.01775  -0.00003   0.00029  -0.00052  -0.00022   2.01753
   A77        2.13054   0.00003  -0.00008   0.00022   0.00015   2.13069
   A78        2.13418   0.00000  -0.00024   0.00030   0.00006   2.13424
   A79        1.98157  -0.00002   0.00000  -0.00092  -0.00087   1.98070
   A80        1.66498  -0.00008   0.00025   0.00161   0.00186   1.66684
   A81        2.33783   0.00006   0.00081   0.00513   0.00594   2.34377
   A82        1.47080  -0.00006   0.00010  -0.00361  -0.00354   1.46726
   A83        1.86636   0.00000   0.00011   0.00067   0.00077   1.86713
   A84        1.60668   0.00005  -0.00036  -0.00310  -0.00348   1.60320
   A85        2.31991   0.00001  -0.00099  -0.00189  -0.00285   2.31706
   A86        1.03493  -0.00001   0.00015   0.00151   0.00168   1.03661
   A87        1.85510  -0.00001   0.00100   0.02817   0.02991   1.88501
   A88        2.40134   0.00002  -0.00083  -0.02433  -0.02519   2.37615
   A89        2.31110  -0.00003  -0.00089  -0.02155  -0.02279   2.28831
   A90        1.98920   0.00001   0.00073   0.00542   0.00630   1.99549
   A91        1.84067   0.00001  -0.00033   0.00090   0.00035   1.84102
   A92        2.55171  -0.00005   0.00064  -0.00180  -0.00116   2.55054
   A93        1.97576  -0.00017  -0.00044  -0.00077  -0.00121   1.97456
   A94        2.51786   0.00004  -0.00036   0.00819   0.00779   2.52566
   A95        3.16353  -0.00004   0.00021   0.00081   0.00090   3.16443
   A96        3.08957   0.00004   0.00009   0.00437   0.00445   3.09402
   A97        2.95825   0.00003   0.00117   0.01010   0.01128   2.96953
   A98        3.34057   0.00000   0.00070  -0.01790  -0.01718   3.32338
    D1        0.84264  -0.00023   0.00575  -0.01961  -0.01386   0.82878
    D2        2.99213  -0.00001   0.00509  -0.01676  -0.01167   2.98046
    D3       -1.23395  -0.00008   0.00541  -0.01685  -0.01144  -1.24539
    D4        2.91633  -0.00009   0.00623  -0.01738  -0.01115   2.90518
    D5       -1.21737   0.00013   0.00556  -0.01453  -0.00896  -1.22633
    D6        0.83974   0.00006   0.00589  -0.01462  -0.00873   0.83101
    D7       -1.24330  -0.00010   0.00642  -0.01814  -0.01172  -1.25502
    D8        0.90619   0.00012   0.00576  -0.01529  -0.00953   0.89666
    D9        2.96329   0.00005   0.00608  -0.01538  -0.00930   2.95400
   D10        1.72203   0.00000   0.00416   0.00187   0.00603   1.72806
   D11       -1.41706   0.00003   0.00439   0.00058   0.00497  -1.41210
   D12       -0.39780   0.00000   0.00329   0.00108   0.00437  -0.39343
   D13        2.74629   0.00003   0.00352  -0.00021   0.00330   2.74960
   D14       -2.46772  -0.00005   0.00331   0.00032   0.00363  -2.46409
   D15        0.67637  -0.00002   0.00355  -0.00098   0.00257   0.67894
   D16        0.41807   0.00012  -0.00141  -0.00133  -0.00272   0.41534
   D17        2.50401   0.00010  -0.00129  -0.00093  -0.00225   2.50176
   D18       -1.72768   0.00009  -0.00170   0.00034  -0.00135  -1.72903
   D19        2.55298   0.00004  -0.00133   0.00025  -0.00107   2.55192
   D20       -1.64426   0.00002  -0.00121   0.00065  -0.00059  -1.64485
   D21        0.40724   0.00001  -0.00162   0.00192   0.00030   0.40754
   D22       -1.68822   0.00007  -0.00140   0.00026  -0.00112  -1.68934
   D23        0.39772   0.00005  -0.00128   0.00067  -0.00064   0.39708
   D24        2.44922   0.00005  -0.00169   0.00193   0.00025   2.44947
   D25       -1.11334   0.00003  -0.00473  -0.00963  -0.01436  -1.12771
   D26        3.09562  -0.00002  -0.00457  -0.01135  -0.01593   3.07969
   D27        1.03751  -0.00012  -0.00464  -0.01353  -0.01817   1.01934
   D28        3.02107   0.00010  -0.00430  -0.00930  -0.01360   3.00747
   D29        0.94685   0.00006  -0.00414  -0.01103  -0.01517   0.93169
   D30       -1.11126  -0.00005  -0.00420  -0.01321  -0.01741  -1.12867
   D31        0.94443  -0.00002  -0.00434  -0.01212  -0.01646   0.92797
   D32       -1.12979  -0.00007  -0.00418  -0.01384  -0.01803  -1.14781
   D33        3.09528  -0.00017  -0.00425  -0.01602  -0.02027   3.07502
   D34        0.98771   0.00006   0.00506  -0.00594  -0.00089   0.98683
   D35       -1.13476   0.00011   0.00439  -0.00373   0.00066  -1.13410
   D36        3.07217   0.00009   0.00446  -0.00457  -0.00012   3.07205
   D37       -3.10638  -0.00012   0.00376  -0.00595  -0.00219  -3.10857
   D38        1.05433  -0.00007   0.00309  -0.00374  -0.00064   1.05369
   D39       -1.02192  -0.00009   0.00316  -0.00458  -0.00142  -1.02334
   D40       -1.03921   0.00001   0.00422  -0.00459  -0.00037  -1.03958
   D41        3.12151   0.00006   0.00355  -0.00238   0.00117   3.12268
   D42        1.04525   0.00004   0.00362  -0.00322   0.00039   1.04564
   D43        0.17273  -0.00005  -0.00316  -0.00389  -0.00707   0.16566
   D44       -2.97133  -0.00008  -0.00339  -0.00262  -0.00603  -2.97735
   D45       -0.04186   0.00004   0.00299   0.00503   0.00803  -0.03383
   D46        3.10215   0.00007   0.00322   0.00378   0.00700   3.10915
   D47        0.06868   0.00002   0.00154   0.00365   0.00521   0.07389
   D48        3.01130   0.00002   0.00084   0.02154   0.02239   3.03369
   D49        1.50033   0.00003   0.00131   0.01554   0.01686   1.51719
   D50       -2.94801   0.00006   0.00282   0.02955   0.03235  -2.91566
   D51        1.25877   0.00003   0.00247   0.02430   0.02676   1.28553
   D52       -0.76348   0.00005   0.00194   0.02298   0.02489  -0.73859
   D53       -2.33140   0.00003   0.00205   0.00228   0.00434  -2.32707
   D54        1.83850   0.00001   0.00202   0.00135   0.00342   1.84191
   D55       -0.16989  -0.00003   0.00250   0.00009   0.00256  -0.16732
   D56        1.68787  -0.00005  -0.00013   0.00518   0.00499   1.69286
   D57       -2.45990  -0.00006  -0.00006   0.00462   0.00449  -2.45541
   D58       -0.41482   0.00002  -0.00022   0.00520   0.00497  -0.40985
   D59       -0.28315   0.00002   0.00025  -0.00252  -0.00229  -0.28544
   D60        3.04178  -0.00001  -0.00092  -0.01262  -0.01357   3.02821
   D61       -1.69381  -0.00002   0.00019   0.00053   0.00073  -1.69309
   D62       -2.45491   0.00004  -0.00003  -0.00025  -0.00030  -2.45521
   D63        0.87003   0.00000  -0.00120  -0.01036  -0.01159   0.85844
   D64        2.41762   0.00000  -0.00008   0.00280   0.00271   2.42033
   D65        1.80793   0.00003   0.00008  -0.00111  -0.00105   1.80689
   D66       -1.15032  -0.00001  -0.00109  -0.01121  -0.01233  -1.16264
   D67        0.39728  -0.00001   0.00003   0.00195   0.00197   0.39924
   D68        2.81032  -0.00002  -0.00016  -0.02389  -0.02403   2.78629
   D69        0.57436   0.00000  -0.00075  -0.01534  -0.01611   0.55825
   D70       -1.43260   0.00000  -0.00048  -0.01807  -0.01852  -1.45112
   D71        1.11355   0.00009  -0.00261   0.00123  -0.00137   1.11218
   D72       -3.07821   0.00004  -0.00157   0.00753   0.00600  -3.07221
   D73       -0.48399   0.00004  -0.00224   0.00485   0.00266  -0.48133
   D74        0.36809  -0.00002   0.00024  -0.00194  -0.00169   0.36640
   D75        2.63829  -0.00004  -0.00131  -0.04225  -0.04372   2.59456
   D76       -1.25330  -0.00002  -0.00148  -0.02523  -0.02648  -1.27978
   D77       -2.97051   0.00002   0.00096   0.02297   0.02391  -2.94660
   D78        1.18861   0.00001   0.00090   0.02038   0.02125   1.20987
   D79       -0.84112   0.00002   0.00054   0.01955   0.02004  -0.82108
   D80        0.37748   0.00001   0.00162   0.00427   0.00588   0.38336
   D81       -1.74659   0.00000   0.00156   0.00167   0.00323  -1.74336
   D82        2.50686   0.00002   0.00120   0.00085   0.00202   2.50888
   D83        1.90737   0.00000   0.00098   0.00936   0.01033   1.91769
   D84       -0.21670  -0.00001   0.00091   0.00676   0.00767  -0.20903
   D85       -2.24644   0.00001   0.00056   0.00593   0.00646  -2.23997
   D86        3.03655  -0.00002  -0.00064  -0.01528  -0.01596   3.02059
   D87       -0.27923   0.00000   0.00058  -0.00639  -0.00581  -0.28504
   D88       -1.86342   0.00001  -0.00066  -0.01618  -0.01687  -1.88029
   D89       -1.61038   0.00000  -0.00017   0.00179   0.00162  -1.60876
   D90       -3.08033   0.00001  -0.00238  -0.05736  -0.05959  -3.13991
   D91        0.70229   0.00002  -0.00142  -0.02860  -0.03008   0.67222
   D92       -0.17213   0.00001  -0.00011   0.00042   0.00030  -0.17183
   D93       -1.64208   0.00001  -0.00232  -0.05873  -0.06091  -1.70298
   D94        2.14055   0.00002  -0.00136  -0.02998  -0.03140   2.10915
   D95        1.58041  -0.00005  -0.00012  -0.00112  -0.00122   1.57919
   D96        0.11046  -0.00004  -0.00233  -0.06027  -0.06243   0.04803
   D97       -2.39010  -0.00003  -0.00137  -0.03152  -0.03292  -2.42302
   D98        2.98641  -0.00002  -0.00031  -0.00116  -0.00145   2.98496
   D99        1.51647  -0.00001  -0.00253  -0.06031  -0.06266   1.45381
   D100      -0.98410   0.00000  -0.00157  -0.03156  -0.03315  -1.01725
   D101      -1.07443  -0.00001  -0.00055   0.00245   0.00190  -1.07253
   D102      -3.13452  -0.00004  -0.00035   0.00208   0.00172  -3.13280
   D103       0.90596   0.00003  -0.00069   0.00297   0.00228   0.90824
   D104       3.09102  -0.00001  -0.00057   0.00264   0.00207   3.09309
   D105       1.03093  -0.00004  -0.00037   0.00227   0.00190   1.03282
   D106      -1.21178   0.00003  -0.00070   0.00316   0.00245  -1.20932
   D107       1.00273  -0.00001  -0.00056   0.00254   0.00198   1.00471
   D108      -1.05736  -0.00004  -0.00036   0.00217   0.00181  -1.05555
   D109       2.98312   0.00003  -0.00069   0.00306   0.00236   2.98548
   D110      -3.09098  -0.00002  -0.00065   0.00444   0.00380  -3.08718
   D111       1.06887   0.00000  -0.00084   0.00521   0.00437   1.07324
   D112      -1.01325  -0.00001  -0.00060   0.00458   0.00398  -1.00927
   D113      -1.04173  -0.00002  -0.00080   0.00481   0.00401  -1.03772
   D114       3.11812   0.00000  -0.00099   0.00558   0.00459   3.12270
   D115       1.03600  -0.00001  -0.00075   0.00494   0.00419   1.04019
   D116       1.20082   0.00001  -0.00062   0.00410   0.00348   1.20430
   D117      -0.92251   0.00003  -0.00081   0.00487   0.00406  -0.91846
   D118      -3.00463   0.00003  -0.00056   0.00423   0.00366  -3.00097
   D119      -0.75817   0.00002  -0.00117   0.00757   0.00639  -0.75178
   D120      -2.92554   0.00003  -0.00178   0.00800   0.00622  -2.91932
   D121       1.31468   0.00001  -0.00152   0.00795   0.00642   1.32111
   D122      -2.77351   0.00002  -0.00106   0.00730   0.00623  -2.76728
   D123       1.34230   0.00003  -0.00167   0.00773   0.00606   1.34835
   D124      -0.70066   0.00001  -0.00142   0.00767   0.00626  -0.69440
   D125       1.27871  -0.00001  -0.00123   0.00771   0.00647   1.28518
   D126      -0.88867   0.00000  -0.00184   0.00814   0.00630  -0.88237
   D127      -2.93162  -0.00001  -0.00159   0.00809   0.00650  -2.92512
   D128      -3.09007   0.00000   0.00055  -0.00129  -0.00074  -3.09081
   D129       0.01190  -0.00003   0.00008  -0.00135  -0.00126   0.01064
   D130      -2.65412   0.00000  -0.00429  -0.00086  -0.00515  -2.65927
   D131      -0.53746   0.00002  -0.00389   0.00365  -0.00024  -0.53769
   D132       1.52143   0.00000  -0.00379   0.00275  -0.00104   1.52040
   D133      -0.40266  -0.00002  -0.00316  -0.00197  -0.00514  -0.40780
   D134       1.71401   0.00000  -0.00276   0.00254  -0.00022   1.71378
   D135      -2.51029  -0.00002  -0.00267   0.00164  -0.00102  -2.51131
   D136       1.54105   0.00000  -0.00406  -0.00202  -0.00608   1.53496
   D137      -2.62547   0.00002  -0.00366   0.00249  -0.00117  -2.62664
   D138      -0.56658   0.00000  -0.00356   0.00159  -0.00197  -0.56855
   D139      -0.76391  -0.00003   0.00440  -0.00338   0.00102  -0.76289
   D140       2.41740   0.00000   0.00486  -0.00332   0.00154   2.41894
   D141      -2.98413   0.00000   0.00366  -0.00317   0.00049  -2.98364
   D142       0.19718   0.00003   0.00411  -0.00311   0.00101   0.19819
   D143       1.32105  -0.00001   0.00437  -0.00279   0.00158   1.32262
   D144      -1.78083   0.00001   0.00483  -0.00273   0.00210  -1.77873
   D145       0.09105   0.00003  -0.00033  -0.01906  -0.01942   0.07163
   D146       2.22058   0.00001  -0.00096  -0.02311  -0.02408   2.19649
   D147      -1.96821   0.00002  -0.00096  -0.02300  -0.02398  -1.99220
   D148      -2.98192   0.00001  -0.00239   0.00727   0.00488  -2.97705
   D149       0.11741  -0.00001  -0.00287   0.00719   0.00431   0.12172
   D150      -0.77313   0.00007   0.00036   0.01202   0.01239  -0.76074
   D151       3.07986   0.00004  -0.00079   0.00482   0.00403   3.08389
   D152       0.70057   0.00001   0.00043   0.00815   0.00856   0.70913
   D153       0.55085  -0.00004   0.00056   0.00932   0.00989   0.56075
   D154      -1.11104   0.00005   0.00027   0.00749   0.00777  -1.10328
   D155      -3.12789  -0.00001   0.00092   0.01069   0.01164  -3.11625
         Item               Value     Threshold  Converged?
 Maximum Force            0.000456     0.000450     NO 
 RMS     Force            0.000080     0.000300     YES
 Maximum Displacement     0.082031     0.001800     NO 
 RMS     Displacement     0.021600     0.001200     NO 
 Predicted change in Energy=-1.733143D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 00:21:16 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.852249   -0.251859   -0.785850
      2          6           0        3.603225    0.842184    0.012281
      3          6           0        4.797447    0.310125    0.796568
      4          1           0        4.511583   -0.383664    1.579511
      5          1           0        5.304744    1.140545    1.274748
      6          1           0        5.523334   -0.173978    0.146143
      7          6           0        4.055465    1.947947   -0.937867
      8          1           0        3.237546    2.386377   -1.499460
      9          1           0        4.788262    1.570386   -1.646265
     10          1           0        4.519064    2.746868   -0.369115
     11          6           0        2.570824   -1.483774    0.052308
     12          8           0        1.487178   -1.669888    0.567711
     13          7           0        1.547875    0.241198   -1.252924
     14          1           0        1.526283    1.249702   -1.324018
     15          1           0        1.342978   -0.130594   -2.167945
     16         29           0        0.038788   -0.390085   -0.022919
     17          1           0       -3.863689    1.486353   -1.390487
     18          1           0       -4.941380    2.004882    0.770529
     19          1           0       -5.469837    0.333415    0.916756
     20          6           0       -5.194009    1.108404    0.211754
     21          6           0       -4.040664    0.675681   -0.687012
     22          1           0       -4.630287   -1.408443   -0.831284
     23          6           0       -4.389151   -0.576302   -1.486349
     24          1           0       -3.585731   -0.889983   -2.147581
     25          8           0       -3.563810   -1.028068    1.632975
     26          6           0       -2.703959    0.550817    0.071029
     27          1           0       -6.062891    1.330886   -0.399412
     28          7           0       -1.530264    0.633587   -0.813628
     29          6           0       -2.533700   -0.691167    0.917610
     30          8           0       -1.487940   -1.309555    0.960230
     31          1           0       -3.360911   -1.796655    2.173439
     32          1           0       -5.257464   -0.384675   -2.107579
     33          8           0        0.334355    2.945163   -0.821410
     34          8           0       -0.156521   -2.171634   -1.819554
     35         17           0        0.332527    1.321012    1.885293
     36          1           0       -0.738003   -2.242108   -2.572193
     37          1           0        0.399988    2.824969    0.131315
     38          1           0        0.403647    3.880213   -0.989231
     39          1           0       -0.041090   -3.063870   -1.502528
     40          1           0        2.887157    1.250549    0.720103
     41          1           0        3.468739   -0.553157   -1.628714
     42          8           0        3.505630   -2.371088    0.233224
     43          1           0        4.317228   -2.162000   -0.229312
     44          1           0       -2.627878    1.370649    0.780594
     45          1           0       -1.753820    0.263087   -1.725144
     46          1           0       -1.251398    1.597569   -0.950430
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548518   0.000000
     3  C    2.569760   1.524585   0.000000
     4  H    2.892351   2.187242   1.084464   0.000000
     5  H    3.492790   2.139629   1.084253   1.745050   0.000000
     6  H    2.830084   2.176540   1.088265   1.766961   1.746282
     7  C    2.511968   1.526439   2.498252   3.461452   2.666133
     8  H    2.760069   2.191715   3.466390   4.333170   3.677178
     9  H    2.794465   2.164570   2.748776   3.781599   2.997305
    10  H    3.456053   2.147567   2.715516   3.687469   2.428961
    11  C    1.516352   2.545100   2.954631   2.703541   3.981925
    12  O    2.388798   3.331165   3.864027   3.438770   4.792937
    13  N    1.470597   2.487246   3.842511   4.146892   4.616495
    14  H    2.074246   2.503088   4.010012   4.473296   4.587185
    15  H    2.050071   3.287613   4.573393   4.914014   5.400326
    16  Cu   2.918345   3.771596   4.879210   4.751181   5.635341
    17  H    6.963534   7.624796   9.010106   9.080917   9.554226
    18  H    8.261710   8.656620   9.885222   9.783563  10.294871
    19  H    8.514607   9.132216  10.268013  10.029067  10.810699
    20  C    8.221180   8.803521  10.040341   9.914411  10.552479
    21  C    6.955742   7.677614   8.969216   8.910683   9.560400
    22  H    7.571533   8.577158   9.720368   9.509779  10.470796
    23  C    7.282434   8.254457   9.507420   9.415926  10.224618
    24  H    6.611286   7.703667   8.965821   8.928274   9.740428
    25  O    6.900655   7.582274   8.508875   8.101240   9.136874
    26  C    5.678907   6.314184   7.540254   7.430533   8.120102
    27  H    9.062789   9.687214  10.973571  10.893821  11.491831
    28  N    4.471153   5.203686   6.537376   6.577677   7.164891
    29  C    5.665970   6.390042   7.400200   7.082986   8.057538
    30  O    4.796327   5.607900   6.492783   6.102053   7.227895
    31  H    7.053166   7.754563   8.537745   8.020315   9.193930
    32  H    8.217789   9.192975  10.488949  10.441691  11.194939
    33  O    4.069644   3.975308   5.429592   5.856172   5.688171
    34  O    3.715748   5.155037   6.127400   6.044972   7.097229
    35  Cl   3.994738   3.799331   4.705606   4.523708   5.012811
    36  H    4.476832   5.919343   6.964456   6.946122   7.921874
    37  H    4.040006   3.769128   5.109270   5.412745   5.310495
    38  H    4.807393   4.524372   5.936335   6.454008   6.054100
    39  H    4.097859   5.552742   6.330966   6.116315   7.346313
    40  H    2.127521   1.086521   2.130599   2.459268   2.482833
    41  H    1.086858   2.158224   2.897018   3.377715   3.830096
    42  O    2.440604   3.222337   3.029034   2.602745   4.080827
    43  H    2.470735   3.097303   2.719272   2.544031   3.760876
    44  H    5.926051   6.300494   7.500695   7.395119   7.951329
    45  H    4.728987   5.661442   7.019995   7.112967   7.719625
    46  H    4.504153   5.006474   6.426355   6.598321   6.938536
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.798622   0.000000
     8  H    3.806345   1.084712   0.000000
     9  H    2.606888   1.086909   1.758441   0.000000
    10  H    3.131356   1.084747   1.746402   1.757182   0.000000
    11  C    3.231360   3.867986   4.222626   4.138849   4.676704
    12  O    4.325046   4.685253   4.877527   5.128179   5.438539
    13  N    4.234860   3.049633   2.741818   3.524424   3.985908
    14  H    4.490507   2.652059   2.061851   3.293507   3.479954
    15  H    4.778313   3.631943   3.220466   3.877559   4.647913
    16  Cu   5.491406   4.736794   4.485640   5.388525   5.480255
    17  H    9.655783   7.945498   7.158873   8.656139   8.538305
    18  H   10.707359   9.157787   8.496658  10.034720   9.557684
    19  H   11.031822   9.837566   9.266674  10.645551  10.356464
    20  C   10.793992   9.358377   8.697849  10.164221   9.867409
    21  C    9.637745   8.199322   7.520564   8.925838   8.812480
    22  H   10.274984   9.312304   8.760703   9.911947  10.059365
    23  C   10.054067   8.830866   8.181940   9.426491   9.573294
    24  H    9.420664   8.240457   7.596822   8.742339   9.059654
    25  O    9.247504   8.574336   8.229764   9.341439   9.142830
    26  C    8.259500   6.975648   6.413829   7.753838   7.562303
    27  H   11.696276  10.151445   9.424558  10.925179  10.676315
    28  N    7.164257   5.739629   5.125880   6.441634   6.423232
    29  C    8.110392   7.336540   6.972860   8.080792   7.950926
    30  O    7.149142   6.703986   6.483841   7.380960   7.369247
    31  H    9.255961   8.871578   8.632935   9.609168   9.444690
    32  H   11.015864   9.671607   8.956211  10.244592  10.411979
    33  O    6.131126   3.854174   3.033234   4.733675   4.213749
    34  O    6.333669   5.957277   5.691891   6.203517   6.939491
    35  Cl   5.674867   4.714186   4.585923   5.691016   4.964122
    36  H    7.132381   6.573045   6.195048   6.777319   7.574971
    37  H    5.936546   3.908302   3.302047   4.898031   4.150098
    38  H    6.628479   4.131835   3.243895   4.999184   4.313429
    39  H    6.483241   6.497609   6.360398   6.694747   7.472905
    40  H    3.050924   2.144801   2.517804   3.052244   2.467485
    41  H    2.741397   2.660271   2.951444   2.500177   3.685097
    42  O    2.984293   4.508640   5.070260   4.551136   5.251983
    43  H    2.355396   4.178784   4.844246   4.019991   4.915004
    44  H    8.320497   6.924843   6.374445   7.805682   7.368486
    45  H    7.526600   6.099700   5.428906   6.671887   6.881646
    46  H    7.087866   5.318431   4.590671   6.079672   5.912448
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214318   0.000000
    13  N    2.392819   2.640198   0.000000
    14  H    3.233763   3.479105   1.011237   0.000000
    15  H    2.875452   3.142298   1.008699   1.628198   0.000000
    16  Cu   2.759171   2.021034   2.046650   2.567957   2.523764
    17  H    7.232308   6.513692   5.554670   5.395575   5.507117
    18  H    8.313830   7.407525   7.022490   6.840182   7.258652
    19  H    8.288647   7.248111   7.346039   7.403131   7.493005
    20  C    8.187640   7.244576   6.953440   6.894990   7.066136
    21  C    6.994399   6.134579   5.633897   5.632599   5.641528
    22  H    7.255509   6.280838   6.408493   6.723978   6.252956
    23  C    7.185556   6.320311   5.997588   6.192980   5.789691
    24  H    6.564699   5.806502   5.332344   5.602606   4.986908
    25  O    6.351371   5.201846   6.005728   6.311980   6.271285
    26  C    5.653605   4.769052   4.463946   4.508830   4.674936
    27  H    9.092162   8.181902   7.735610   7.645722   7.753098
    28  N    4.695954   4.039685   3.133989   3.159522   3.267057
    29  C    5.237666   4.153045   4.715907   5.027458   4.986334
    30  O    4.162720   3.022456   4.064364   4.566522   4.380584
    31  H    6.307343   5.108659   6.323684   6.737741   6.614374
    32  H    8.194829   7.368795   6.887292   7.021708   6.605606
    33  O    5.037922   4.955538   2.995040   2.132580   3.505817
    34  O    3.378673   2.941519   3.007955   3.844857   2.556506
    35  Cl   4.029470   3.466226   3.534329   3.424882   4.422319
    36  H    4.290852   3.890741   3.623881   4.344844   2.992055
    37  H    4.825353   4.645015   3.147957   2.422396   3.861499
    38  H    5.878249   5.865299   3.823771   2.879580   4.284656
    39  H    3.425831   2.926548   3.675675   4.592976   3.310972
    40  H    2.832409   3.242240   2.589460   2.455689   3.554274
    41  H    2.120881   3.161954   2.112330   2.667635   2.233426
    42  O    1.301506   2.162801   3.586848   4.410548   3.932238
    43  H    1.894525   2.981040   3.806895   4.541746   4.090363
    44  H    5.975336   5.120925   4.779934   4.658442   5.168685
    45  H    4.991333   4.415614   3.335364   3.448679   3.152968
    46  H    5.010942   4.525575   3.125248   2.824198   3.346591
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.540990   0.000000
    18  H    5.582785   2.469875   0.000000
    19  H    5.634836   3.038477   1.759105   0.000000
    20  C    5.448183   2.116547   1.086152   1.083382   0.000000
    21  C    4.268348   1.087835   2.168523   2.175260   1.524872
    22  H    4.846728   3.046346   3.783303   2.606638   2.782127
    23  C    4.667220   2.130691   3.472891   2.787541   2.523804
    24  H    4.230984   2.509467   4.328210   3.799568   3.485193
    25  O    4.015933   3.943800   3.440973   2.449396   3.040054
    26  C    2.901169   2.087159   2.758561   2.900447   2.555593
    27  H    6.350903   2.417207   1.755228   1.754697   1.085348
    28  N    2.033481   2.550461   4.003213   4.313301   3.834043
    29  C    2.755529   3.440608   3.617629   3.109770   3.288455
    30  O    2.035412   4.357425   4.790379   4.307754   4.487950
    31  H    4.284901   4.871601   4.349451   3.250234   3.955733
    32  H    5.691758   2.440814   3.754118   3.115663   2.759097
    33  O    3.442212   4.480575   5.590329   6.597809   5.916411
    34  O    2.537708   5.225712   6.859059   6.480277   6.345167
    35  Cl   2.579808   5.326003   5.433642   5.964967   5.778281
    36  H    3.245334   5.006772   6.846831   6.418437   6.231555
    37  H    3.238954   4.720882   5.441631   6.424920   5.851997
    38  H    4.393441   4.909352   5.931520   7.121122   6.360742
    39  H    3.056919   5.943850   7.407556   6.845858   6.848300
    40  H    3.370010   7.077014   7.864957   8.409468   8.098387
    41  H    3.790744   7.614517   9.112082   9.336143   9.010623
    42  O    4.001122   8.474854   9.528367   9.398966   9.369688
    43  H    4.635443   9.032508  10.202176  10.164998  10.067458
    44  H    3.294985   2.500842   2.398883   3.028386   2.641473
    45  H    2.556882   2.461692   4.407128   4.559974   4.037454
    46  H    2.544724   2.651431   4.091891   4.783272   4.139340
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170725   0.000000
    23  C    1.525728   1.086147   0.000000
    24  H    2.188956   1.758561   1.086787   0.000000
    25  O    2.917617   2.711942   3.258137   3.783140   0.000000
    26  C    1.541751   2.891990   2.556500   2.788486   2.381574
    27  H    2.145090   3.121345   2.760472   3.758281   3.992577
    28  N    2.513943   3.712188   3.176416   2.885418   3.589188
    29  C    2.591144   2.822905   3.038900   3.246797   1.298605
    30  O    3.629183   3.618515   3.865286   3.772964   2.200241
    31  H    3.841444   3.284872   3.992567   4.420838   0.961247
    32  H    2.150109   1.752250   1.084719   1.746891   4.156219
    33  O    4.930456   6.603155   5.929112   5.642176   6.083277
    34  O    4.947365   4.644752   4.535555   3.675556   4.983705
    35  Cl   5.114490   6.281659   6.104262   6.041963   4.556674
    36  H    4.793221   4.344610   4.157504   3.180895   5.209847
    37  H    5.000849   6.644701   6.092728   5.905946   5.728226
    38  H    5.487464   7.303104   6.563426   6.325479   6.834318
    39  H    5.535874   4.924605   5.009380   4.207892   5.136674
    40  H    7.092612   8.123362   7.819877   7.396200   6.902203
    41  H    7.667332   8.183009   7.859214   7.081541   7.766653
    42  O    8.190005   8.261538   8.276820   7.625569   7.330756
    43  H    8.838341   8.999347   8.938434   8.231314   8.177082
    44  H    2.152397   3.785650   3.468679   3.821276   2.712261
    45  H    2.545115   3.444861   2.776071   2.205430   4.027419
    46  H    2.949453   4.524069   3.854662   3.615273   4.349160
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480266   0.000000
    28  N    1.472084   4.604619   0.000000
    29  C    1.512684   4.275329   2.399801   0.000000
    30  O    2.393818   5.454424   2.631380   1.215662   0.000000
    31  H    3.219058   4.868447   4.263791   1.866410   2.284111
    32  H    3.484517   2.551410   4.074700   4.082229   4.947339
    33  O    3.969974   6.611258   2.969890   4.947002   4.959599
    34  O    4.180369   7.012108   3.281512   3.915971   3.200477
    35  Cl   3.620083   6.791270   3.350630   3.633254   3.330123
    36  H    4.318800   6.770650   3.462636   4.220032   3.729620
    37  H    3.848362   6.654530   3.069356   4.646289   4.620136
    38  H    4.676136   6.975892   3.783045   5.758608   5.857660
    39  H    4.757407   7.536102   4.045171   4.207124   3.352040
    40  H    5.671993   9.020152   4.716628   5.761507   5.074768
    41  H    6.496930   9.793507   5.202188   6.521663   5.642999
    42  O    6.864607  10.279175   5.956861   6.305872   5.156659
    43  H    7.533037  10.953358   6.507679   7.100281   5.986789
    44  H    1.086920   3.632260   2.071126   2.068509   2.918085
    45  H    2.052265   4.633126   1.009014   2.915984   3.123320
    46  H    2.061311   4.850279   1.012790   3.220588   3.486824
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.890574   0.000000
    33  O    6.716319   6.634040   0.000000
    34  O    5.133490   5.412559   5.236302   0.000000
    35  Cl   4.841937   7.078163   3.156599   5.115041   0.000000
    36  H    5.440505   4.908304   5.578796   0.953705   5.806121
    37  H    6.298733   6.879042   0.962517   5.392739   2.311467
    38  H    7.510073   7.175524   0.952514   6.134173   3.849345
    39  H    5.112708   5.895314   6.059155   0.953895   5.553748
    40  H    7.101830   8.775226   3.429982   5.236905   2.808695
    41  H    7.914972   8.740956   4.765957   3.974721   5.069180
    42  O    7.158477   9.285312   6.279471   4.202979   5.140964
    43  H    8.053602   9.917736   6.503611   4.747988   5.699190
    44  H    3.536830   4.282222   3.717571   5.041443   3.160193
    45  H    4.692998   3.583486   3.517206   2.913442   4.302012
    46  H    5.072411   4.617017   2.085010   4.020078   3.259851
                   36         37         38         39         40
    36  H    0.000000
    37  H    5.854848   0.000000
    38  H    6.425881   1.539213   0.000000
    39  H    1.518277   6.127187   6.977217   0.000000
    40  H    6.014953   3.001912   4.000596   5.668240   0.000000
    41  H    4.630269   4.891490   5.427568   4.317234   3.018035
    42  O    5.088755   6.054288   7.084875   4.008991   3.706186
    43  H    5.572330   6.351745   7.238917   4.629188   3.819945
    44  H    5.278714   3.421197   4.315129   5.618637   5.516675
    45  H    2.832909   3.827345   4.275492   3.748552   5.337882
    46  H    4.199621   2.324598   2.819777   4.847544   4.476465
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.602508   0.000000
    43  H    2.294914   0.957261   0.000000
    44  H    6.831877   7.205563   7.857100   0.000000
    45  H    5.286840   6.199669   6.706428   2.875656   0.000000
    46  H    5.231194   6.307186   6.757511   2.223204   1.622792
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.31D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.853789   -0.275134   -0.743196
      2          6           0        3.600508    0.844408    0.022927
      3          6           0        4.789297    0.338037    0.832080
      4          1           0        4.497914   -0.329190    1.635801
      5          1           0        5.294178    1.183605    1.285638
      6          1           0        5.518940   -0.167820    0.202756
      7          6           0        4.059647    1.917731   -0.960527
      8          1           0        3.245662    2.337714   -1.541596
      9          1           0        4.796652    1.516426   -1.651288
     10          1           0        4.520230    2.734851   -0.415683
     11          6           0        2.566077   -1.478356    0.133617
     12          8           0        1.479026   -1.646633    0.647980
     13          7           0        1.552798    0.202859   -1.234726
     14          1           0        1.532439    1.208456   -1.339428
     15          1           0        1.353449   -0.199020   -2.138179
     16         29           0        0.035417   -0.386353    0.005901
     17          1           0       -3.856816    1.445787   -1.448188
     18          1           0       -4.947854    2.036450    0.687471
     19          1           0       -5.478523    0.371061    0.885774
     20          6           0       -5.197610    1.122039    0.157188
     21          6           0       -4.038895    0.659041   -0.719310
     22          1           0       -4.629197   -1.428397   -0.798018
     23          6           0       -4.383249   -0.618620   -1.478817
     24          1           0       -3.575875   -0.954552   -2.124109
     25          8           0       -3.578151   -0.966936    1.659010
     26          6           0       -2.707145    0.558688    0.050994
     27          1           0       -6.062408    1.324574   -0.466577
     28          7           0       -1.527773    0.611355   -0.828403
     29          6           0       -2.543244   -0.654572    0.939447
     30          8           0       -1.498254   -1.271787    1.009277
     31          1           0       -3.379293   -1.717251    2.226001
     32          1           0       -5.247438   -0.447256   -2.111610
     33          8           0        0.338643    2.920351   -0.901066
     34          8           0       -0.149816   -2.226515   -1.731756
     35         17           0        0.318313    1.387048    1.858043
     36          1           0       -0.726544   -2.321636   -2.485341
     37          1           0        0.398111    2.831848    0.055526
     38          1           0        0.409725    3.849268   -1.099418
     39          1           0       -0.037097   -3.107787   -1.384527
     40          1           0        2.880260    1.276471    0.712196
     41          1           0        3.475404   -0.604621   -1.571624
     42          8           0        3.499026   -2.359691    0.349891
     43          1           0        4.313715   -2.166545   -0.114139
     44          1           0       -2.634954    1.401605    0.733397
     45          1           0       -1.745802    0.210893   -1.728515
     46          1           0       -1.247296    1.570103   -0.995374
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4723665      0.1663823      0.1529648
 Leave Link  202 at Wed Jul 14 00:21:17 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2648.2531261480 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3057
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     230
 GePol: Fraction of low-weight points (<1% of avg)   =       7.52%
 GePol: Cavity surface area                          =    399.804 Ang**2
 GePol: Cavity volume                                =    451.276 Ang**3
 Leave Link  301 at Wed Jul 14 00:21:17 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.61D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   665   665   665   665   666 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Wed Jul 14 00:21:19 2021, MaxMem=  4294967296 cpu:        36.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 00:21:20 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-23516.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000008    0.000049   -0.000802 Ang=  -0.09 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.72911641931    
 Leave Link  401 at Wed Jul 14 00:21:27 2021, MaxMem=  4294967296 cpu:       112.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28035747.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   3053.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.86D-15 for   2368   1715.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   3053.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.39D-10 for   2298   2257.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.89D-15 for    414.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.47D-15 for   1750    312.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.44D-15 for   2919.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.32D-15 for   3013    726.
 E= -3057.95662360561    
 DIIS: error= 9.86D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.95662360561     IErMin= 1 ErrMin= 9.86D-04
 ErrMax= 9.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-03 BMatP= 7.09D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.86D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.451 Goal=   None    Shift=    0.000
 Gap=     0.452 Goal=   None    Shift=    0.000
 RMSDP=9.80D-04 MaxDP=1.75D-01              OVMax= 8.00D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.80D-04    CP:  9.99D-01
 E= -3057.95896317931     Delta-E=       -0.002339573699 Rises=F Damp=F
 DIIS: error= 1.43D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.95896317931     IErMin= 2 ErrMin= 1.43D-04
 ErrMax= 1.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 7.09D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03
 Coeff-Com: -0.102D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.102D+00 0.110D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.04D-04 MaxDP=1.77D-02 DE=-2.34D-03 OVMax= 2.17D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.00D-05    CP:  9.99D-01  1.05D+00
 E= -3057.95903825987     Delta-E=       -0.000075080561 Rises=F Damp=F
 DIIS: error= 6.07D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.95903825987     IErMin= 3 ErrMin= 6.07D-05
 ErrMax= 6.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-05 BMatP= 1.65D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.430D-01 0.346D+00 0.697D+00
 Coeff:     -0.430D-01 0.346D+00 0.697D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.90D-05 MaxDP=4.10D-03 DE=-7.51D-05 OVMax= 4.97D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.53D-05    CP:  9.99D-01  1.06D+00  8.95D-01
 E= -3057.95904442318     Delta-E=       -0.000006163302 Rises=F Damp=F
 DIIS: error= 3.58D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.95904442318     IErMin= 4 ErrMin= 3.58D-05
 ErrMax= 3.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 3.60D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.294D-02-0.257D-01 0.341D+00 0.687D+00
 Coeff:     -0.294D-02-0.257D-01 0.341D+00 0.687D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.17D-06 MaxDP=1.94D-03 DE=-6.16D-06 OVMax= 2.55D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.13D-06    CP:  9.99D-01  1.05D+00  9.42D-01  1.01D+00
 E= -3057.95904630951     Delta-E=       -0.000001886328 Rises=F Damp=F
 DIIS: error= 2.18D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.95904630951     IErMin= 5 ErrMin= 2.18D-05
 ErrMax= 2.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 1.09D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.270D-02-0.496D-01 0.117D+00 0.356D+00 0.574D+00
 Coeff:      0.270D-02-0.496D-01 0.117D+00 0.356D+00 0.574D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.33D-06 MaxDP=6.40D-04 DE=-1.89D-06 OVMax= 1.11D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.69D-06    CP:  9.99D-01  1.05D+00  9.55D-01  1.03D+00  9.61D-01
 E= -3057.95904657477     Delta-E=       -0.000000265262 Rises=F Damp=F
 DIIS: error= 1.85D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.95904657477     IErMin= 6 ErrMin= 1.85D-05
 ErrMax= 1.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 1.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-02-0.173D-01 0.381D-02 0.568D-01 0.231D+00 0.724D+00
 Coeff:      0.145D-02-0.173D-01 0.381D-02 0.568D-01 0.231D+00 0.724D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=1.19D-04 DE=-2.65D-07 OVMax= 1.29D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.76D-07    CP:  9.99D-01  1.05D+00  9.59D-01  1.02D+00  9.60D-01
                    CP:  1.26D+00
 E= -3057.95904669373     Delta-E=       -0.000000118965 Rises=F Damp=F
 DIIS: error= 1.62D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.95904669373     IErMin= 7 ErrMin= 1.62D-05
 ErrMax= 1.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-08 BMatP= 1.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.494D-04 0.483D-02-0.263D-01-0.624D-01-0.532D-01 0.321D+00
 Coeff-Com:  0.816D+00
 Coeff:     -0.494D-04 0.483D-02-0.263D-01-0.624D-01-0.532D-01 0.321D+00
 Coeff:      0.816D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.83D-07 MaxDP=1.12D-04 DE=-1.19D-07 OVMax= 1.46D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.44D-07    CP:  9.99D-01  1.05D+00  9.60D-01  1.03D+00  1.01D+00
                    CP:  1.46D+00  1.08D+00
 E= -3057.95904680915     Delta-E=       -0.000000115416 Rises=F Damp=F
 DIIS: error= 1.47D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.95904680915     IErMin= 8 ErrMin= 1.47D-05
 ErrMax= 1.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-08 BMatP= 9.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.660D-03 0.918D-02-0.796D-02-0.398D-01-0.112D+00-0.234D+00
 Coeff-Com:  0.211D+00 0.117D+01
 Coeff:     -0.660D-03 0.918D-02-0.796D-02-0.398D-01-0.112D+00-0.234D+00
 Coeff:      0.211D+00 0.117D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.64D-07 MaxDP=1.22D-04 DE=-1.15D-07 OVMax= 2.11D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.72D-07    CP:  9.99D-01  1.05D+00  9.56D-01  1.05D+00  1.05D+00
                    CP:  1.71D+00  1.17D+00  1.79D+00
 E= -3057.95904695156     Delta-E=       -0.000000142411 Rises=F Damp=F
 DIIS: error= 1.20D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.95904695156     IErMin= 9 ErrMin= 1.20D-05
 ErrMax= 1.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-08 BMatP= 6.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-03-0.203D-02 0.299D-01 0.604D-01 0.232D-01-0.519D+00
 Coeff-Com: -0.927D+00 0.413D+00 0.192D+01
 Coeff:     -0.236D-03-0.203D-02 0.299D-01 0.604D-01 0.232D-01-0.519D+00
 Coeff:     -0.927D+00 0.413D+00 0.192D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.98D-06 MaxDP=2.62D-04 DE=-1.42D-07 OVMax= 4.73D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.95D-07    CP:  9.99D-01  1.05D+00  9.57D-01  1.06D+00  1.11D+00
                    CP:  2.16D+00  1.47D+00  3.00D+00  2.96D+00
 E= -3057.95904718984     Delta-E=       -0.000000238282 Rises=F Damp=F
 DIIS: error= 6.32D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.95904718984     IErMin=10 ErrMin= 6.32D-06
 ErrMax= 6.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 4.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.505D-03-0.102D-01 0.222D-01 0.680D-01 0.117D+00-0.354D-01
 Coeff-Com: -0.696D+00-0.937D+00 0.103D+01 0.144D+01
 Coeff:      0.505D-03-0.102D-01 0.222D-01 0.680D-01 0.117D+00-0.354D-01
 Coeff:     -0.696D+00-0.937D+00 0.103D+01 0.144D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.31D-06 MaxDP=2.93D-04 DE=-2.38D-07 OVMax= 5.40D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.70D-06    CP:  9.99D-01  1.05D+00  9.57D-01  1.08D+00  1.15D+00
                    CP:  2.67D+00  1.71D+00  3.00D+00  3.00D+00  2.53D+00
 E= -3057.95904731885     Delta-E=       -0.000000129005 Rises=F Damp=F
 DIIS: error= 3.01D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.95904731885     IErMin=11 ErrMin= 3.01D-06
 ErrMax= 3.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-09 BMatP= 1.91D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-03-0.173D-02 0.218D-03 0.505D-02 0.179D-01 0.671D-01
 Coeff-Com: -0.763D-02-0.235D+00-0.649D-01 0.271D+00 0.948D+00
 Coeff:      0.131D-03-0.173D-02 0.218D-03 0.505D-02 0.179D-01 0.671D-01
 Coeff:     -0.763D-02-0.235D+00-0.649D-01 0.271D+00 0.948D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.45D-07 MaxDP=9.18D-05 DE=-1.29D-07 OVMax= 9.12D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.22D-07    CP:  9.99D-01  1.05D+00  9.57D-01  1.09D+00  1.18D+00
                    CP:  2.76D+00  1.64D+00  3.00D+00  3.00D+00  2.80D+00
                    CP:  1.19D+00
 E= -3057.95904732642     Delta-E=       -0.000000007574 Rises=F Damp=F
 DIIS: error= 2.50D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.95904732642     IErMin=12 ErrMin= 2.50D-06
 ErrMax= 2.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 2.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.706D-04 0.164D-02-0.414D-02-0.122D-01-0.188D-01 0.185D-01
 Coeff-Com:  0.140D+00 0.129D+00-0.211D+00-0.233D+00 0.220D+00 0.970D+00
 Coeff:     -0.706D-04 0.164D-02-0.414D-02-0.122D-01-0.188D-01 0.185D-01
 Coeff:      0.140D+00 0.129D+00-0.211D+00-0.233D+00 0.220D+00 0.970D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=3.62D-05 DE=-7.57D-09 OVMax= 3.95D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.21D-07    CP:  9.99D-01  1.05D+00  9.56D-01  1.09D+00  1.18D+00
                    CP:  2.79D+00  1.67D+00  3.00D+00  3.00D+00  2.89D+00
                    CP:  1.25D+00  1.01D+00
 E= -3057.95904732996     Delta-E=       -0.000000003543 Rises=F Damp=F
 DIIS: error= 2.22D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.95904732996     IErMin=13 ErrMin= 2.22D-06
 ErrMax= 2.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 1.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.807D-04 0.100D-02 0.212D-03-0.236D-02-0.998D-02-0.463D-01
 Coeff-Com: -0.630D-02 0.135D+00 0.723D-01-0.159D+00-0.648D+00-0.107D+00
 Coeff-Com:  0.177D+01
 Coeff:     -0.807D-04 0.100D-02 0.212D-03-0.236D-02-0.998D-02-0.463D-01
 Coeff:     -0.630D-02 0.135D+00 0.723D-01-0.159D+00-0.648D+00-0.107D+00
 Coeff:      0.177D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.97D-07 MaxDP=4.20D-05 DE=-3.54D-09 OVMax= 6.00D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.08D-07    CP:  9.99D-01  1.05D+00  9.56D-01  1.09D+00  1.19D+00
                    CP:  2.85D+00  1.68D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.35D+00  1.35D+00  2.11D+00
 E= -3057.95904733515     Delta-E=       -0.000000005189 Rises=F Damp=F
 DIIS: error= 1.74D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.95904733515     IErMin=14 ErrMin= 1.74D-06
 ErrMax= 1.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-10 BMatP= 1.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.739D-04-0.213D-02 0.657D-02 0.183D-01 0.237D-01-0.458D-01
 Coeff-Com: -0.229D+00-0.145D+00 0.374D+00 0.296D+00-0.652D+00-0.158D+01
 Coeff-Com:  0.820D+00 0.211D+01
 Coeff:      0.739D-04-0.213D-02 0.657D-02 0.183D-01 0.237D-01-0.458D-01
 Coeff:     -0.229D+00-0.145D+00 0.374D+00 0.296D+00-0.652D+00-0.158D+01
 Coeff:      0.820D+00 0.211D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.84D-07 MaxDP=7.92D-05 DE=-5.19D-09 OVMax= 1.25D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.31D-07    CP:  9.99D-01  1.06D+00  9.56D-01  1.10D+00  1.20D+00
                    CP:  2.94D+00  1.67D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.56D+00  2.13D+00  3.00D+00  2.82D+00
 E= -3057.95904734203     Delta-E=       -0.000000006872 Rises=F Damp=F
 DIIS: error= 7.19D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.95904734203     IErMin=15 ErrMin= 7.19D-07
 ErrMax= 7.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 8.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.659D-04-0.132D-02 0.264D-02 0.861D-02 0.141D-01 0.143D-02
 Coeff-Com: -0.920D-01-0.117D+00 0.124D+00 0.187D+00 0.132D-01-0.595D+00
 Coeff-Com: -0.420D+00 0.843D+00 0.103D+01
 Coeff:      0.659D-04-0.132D-02 0.264D-02 0.861D-02 0.141D-01 0.143D-02
 Coeff:     -0.920D-01-0.117D+00 0.124D+00 0.187D+00 0.132D-01-0.595D+00
 Coeff:     -0.420D+00 0.843D+00 0.103D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.82D-07 MaxDP=3.77D-05 DE=-6.87D-09 OVMax= 6.04D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  9.99D-01  1.06D+00  9.55D-01  1.10D+00  1.21D+00
                    CP:  2.98D+00  1.68D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.65D+00  2.39D+00  3.00D+00  3.00D+00  1.65D+00
 E= -3057.95904734353     Delta-E=       -0.000000001509 Rises=F Damp=F
 DIIS: error= 2.20D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.95904734353     IErMin=16 ErrMin= 2.20D-07
 ErrMax= 2.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-11 BMatP= 2.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.207D-05 0.241D-03-0.121D-02-0.289D-02-0.311D-02 0.163D-01
 Coeff-Com:  0.409D-01 0.794D-02-0.796D-01-0.305D-01 0.218D+00 0.303D+00
 Coeff-Com: -0.415D+00-0.394D+00 0.376D+00 0.963D+00
 Coeff:     -0.207D-05 0.241D-03-0.121D-02-0.289D-02-0.311D-02 0.163D-01
 Coeff:      0.409D-01 0.794D-02-0.796D-01-0.305D-01 0.218D+00 0.303D+00
 Coeff:     -0.415D+00-0.394D+00 0.376D+00 0.963D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=1.44D-05 DE=-1.51D-09 OVMax= 2.12D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.71D-08    CP:  9.99D-01  1.06D+00  9.55D-01  1.10D+00  1.21D+00
                    CP:  3.00D+00  1.68D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  2.44D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.41D+00
 E= -3057.95904734361     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 6.91D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.95904734361     IErMin=17 ErrMin= 6.91D-08
 ErrMax= 6.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 6.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-04 0.377D-03-0.109D-02-0.301D-02-0.440D-02 0.755D-02
 Coeff-Com:  0.356D-01 0.286D-01-0.610D-01-0.516D-01 0.928D-01 0.262D+00
 Coeff-Com: -0.915D-01-0.364D+00-0.464D-01 0.454D+00 0.743D+00
 Coeff:     -0.142D-04 0.377D-03-0.109D-02-0.301D-02-0.440D-02 0.755D-02
 Coeff:      0.356D-01 0.286D-01-0.610D-01-0.516D-01 0.928D-01 0.262D+00
 Coeff:     -0.915D-01-0.364D+00-0.464D-01 0.454D+00 0.743D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.14D-08 MaxDP=3.95D-06 DE=-8.00D-11 OVMax= 4.72D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.69D-08    CP:  9.99D-01  1.06D+00  9.55D-01  1.10D+00  1.21D+00
                    CP:  3.00D+00  1.68D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  2.47D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.51D+00  1.24D+00
 E= -3057.95904734376     Delta-E=       -0.000000000145 Rises=F Damp=F
 DIIS: error= 3.46D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.95904734376     IErMin=18 ErrMin= 3.46D-08
 ErrMax= 3.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-12 BMatP= 1.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.362D-05 0.568D-04-0.615D-04-0.235D-03-0.606D-03-0.128D-02
 Coeff-Com:  0.123D-02 0.684D-02-0.487D-03-0.831D-02-0.206D-01 0.878D-02
 Coeff-Com:  0.674D-01-0.234D-01-0.955D-01-0.689D-01 0.205D+00 0.930D+00
 Coeff:     -0.362D-05 0.568D-04-0.615D-04-0.235D-03-0.606D-03-0.128D-02
 Coeff:      0.123D-02 0.684D-02-0.487D-03-0.831D-02-0.206D-01 0.878D-02
 Coeff:      0.674D-01-0.234D-01-0.955D-01-0.689D-01 0.205D+00 0.930D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.15D-08 MaxDP=1.23D-06 DE=-1.45D-10 OVMax= 1.05D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.22D-09    CP:  9.99D-01  1.06D+00  9.55D-01  1.11D+00  1.21D+00
                    CP:  3.00D+00  1.68D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  2.47D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.51D+00  1.35D+00  1.30D+00
 E= -3057.95904734360     Delta-E=        0.000000000164 Rises=F Damp=F
 DIIS: error= 3.32D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -3057.95904734376     IErMin=19 ErrMin= 3.32D-08
 ErrMax= 3.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-13 BMatP= 2.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-05-0.561D-04 0.191D-03 0.502D-03 0.694D-03-0.193D-02
 Coeff-Com: -0.631D-02-0.354D-02 0.116D-01 0.735D-02-0.238D-01-0.490D-01
 Coeff-Com:  0.369D-01 0.655D-01-0.180D-01-0.112D+00-0.948D-01 0.289D+00
 Coeff-Com:  0.898D+00
 Coeff:      0.166D-05-0.561D-04 0.191D-03 0.502D-03 0.694D-03-0.193D-02
 Coeff:     -0.631D-02-0.354D-02 0.116D-01 0.735D-02-0.238D-01-0.490D-01
 Coeff:      0.369D-01 0.655D-01-0.180D-01-0.112D+00-0.948D-01 0.289D+00
 Coeff:      0.898D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.97D-09 MaxDP=7.46D-07 DE= 1.64D-10 OVMax= 6.00D-07

 Error on total polarization charges =  0.01612
 SCF Done:  E(UBHandHLYP) =  -3057.95904734     A.U. after   19 cycles
            NFock= 19  Conv=0.50D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053148985119D+03 PE=-1.253289726935D+04 EE= 3.773536110743D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul 14 00:37:54 2021, MaxMem=  4294967296 cpu:     14260.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.11988332D+03


 **** Warning!!: The largest beta MO coefficient is  0.11817265D+03

 Leave Link  801 at Wed Jul 14 00:37:55 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Wed Jul 14 00:37:59 2021, MaxMem=  4294967296 cpu:        60.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 00:38:00 2021, MaxMem=  4294967296 cpu:         7.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     217
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 01:03:53 2021, MaxMem=  4294967296 cpu:     21592.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.73D+02 1.77D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.20D+01 5.26D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.13D-01 1.17D-01.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 4.05D-03 3.89D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.81D-05 3.46D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 3.24D-07 4.33D-05.
    122 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.69D-09 3.20D-06.
     42 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 2.17D-11 2.40D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 2.24D-13 2.10D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 8.73D-15 3.50D-09.
      2 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 1.09D-15 1.55D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 9.65D-15
 Solved reduced A of dimension  1000 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.68 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 03:43:40 2021, MaxMem=  4294967296 cpu:    136520.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     217
 Leave Link  701 at Wed Jul 14 03:44:29 2021, MaxMem=  4294967296 cpu:       681.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 03:44:29 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 04:00:05 2021, MaxMem=  4294967296 cpu:     13150.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.00950859D-01-1.45830812D+00-4.95399221D+00
 Polarizability= 2.66041557D+02-3.87322832D+00 2.27276993D+02
                -3.73676811D+00-4.88658668D+00 2.19707003D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000002616    0.000000797   -0.000002019
      2        6          -0.000002885   -0.000009766   -0.000009182
      3        6          -0.000006924    0.000015061    0.000006971
      4        1           0.000027451   -0.000001428   -0.000008879
      5        1           0.000001912    0.000001163    0.000001436
      6        1           0.000070002    0.000105253    0.000020416
      7        6          -0.000000015   -0.000015396    0.000003424
      8        1           0.000011172    0.000003109   -0.000003452
      9        1           0.000002920   -0.000004269    0.000000951
     10        1          -0.000001513   -0.000006355    0.000004343
     11        6          -0.000051818   -0.000013870    0.000033198
     12        8           0.000025724    0.000011328    0.000004574
     13        7          -0.000024510   -0.000040013   -0.000041543
     14        1           0.000001063   -0.000000073    0.000006343
     15        1           0.000004010    0.000034541    0.000075640
     16       29          -0.000006406    0.000011879   -0.000007884
     17        1           0.000005283    0.000001235   -0.000007304
     18        1          -0.000001052    0.000003454   -0.000012660
     19        1          -0.000001399    0.000008084   -0.000007988
     20        6          -0.000001013    0.000007003   -0.000010148
     21        6           0.000001589    0.000004950   -0.000007128
     22        1          -0.000000555    0.000002263   -0.000004786
     23        6          -0.000002156   -0.000000244   -0.000010065
     24        1           0.000004609    0.000000807   -0.000003755
     25        8          -0.000005898    0.000007551    0.000002338
     26        6          -0.000010954    0.000004430   -0.000003095
     27        1           0.000001290    0.000005359   -0.000011778
     28        7           0.000012257    0.000005556   -0.000009465
     29        6          -0.000010700    0.000011934    0.000009870
     30        8          -0.000000219   -0.000008742    0.000005246
     31        1          -0.000002994    0.000007192    0.000000398
     32        1           0.000001473    0.000002105   -0.000005729
     33        8           0.000012424   -0.000000116   -0.000003545
     34        8          -0.000016038   -0.000027365   -0.000027148
     35       17           0.000008010    0.000007512    0.000013941
     36        1          -0.000017474    0.000000439   -0.000017067
     37        1           0.000004640    0.000001298   -0.000009901
     38        1           0.000005938   -0.000003209   -0.000003296
     39        1           0.000025092   -0.000000858    0.000033948
     40        1          -0.000004536    0.000000319   -0.000003730
     41        1          -0.000017834   -0.000009695   -0.000004379
     42        8          -0.000015740   -0.000013229    0.000021977
     43        1          -0.000031511   -0.000118594    0.000007571
     44        1          -0.000003766    0.000002169   -0.000020217
     45        1           0.000006951    0.000008955    0.000012107
     46        1           0.000001482   -0.000002524   -0.000008549
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000118594 RMS     0.000020548
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 14 04:00:06 2021, MaxMem=  4294967296 cpu:        12.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000226910 RMS     0.000039269
 Search for a local minimum.
 Step number   4 out of a maximum of  276
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .39269D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.21D-05 DEPred=-1.73D-05 R= 6.98D-01
 TightC=F SS=  1.41D+00  RLast= 2.05D-01 DXNew= 4.2426D-01 6.1492D-01
 Trust test= 6.98D-01 RLast= 2.05D-01 DXMaxT set to 4.24D-01
 ITU=  1  1 -1  0
     Eigenvalues ---    0.00010   0.00064   0.00073   0.00086   0.00123
     Eigenvalues ---    0.00167   0.00184   0.00197   0.00216   0.00244
     Eigenvalues ---    0.00248   0.00287   0.00337   0.00389   0.00407
     Eigenvalues ---    0.00427   0.00476   0.00627   0.00669   0.00697
     Eigenvalues ---    0.00749   0.00810   0.00901   0.01252   0.01322
     Eigenvalues ---    0.01484   0.01766   0.01831   0.02031   0.02345
     Eigenvalues ---    0.02554   0.02858   0.03060   0.03248   0.03508
     Eigenvalues ---    0.03651   0.03815   0.03852   0.03942   0.03990
     Eigenvalues ---    0.04411   0.04478   0.04548   0.04702   0.04733
     Eigenvalues ---    0.04747   0.04781   0.04836   0.04866   0.04922
     Eigenvalues ---    0.04954   0.04970   0.05047   0.05106   0.05308
     Eigenvalues ---    0.05332   0.05449   0.05598   0.05940   0.06057
     Eigenvalues ---    0.06124   0.06389   0.06860   0.07305   0.09464
     Eigenvalues ---    0.11303   0.12642   0.12718   0.12971   0.13033
     Eigenvalues ---    0.13161   0.13589   0.14366   0.14578   0.15164
     Eigenvalues ---    0.15442   0.15664   0.15704   0.16212   0.16562
     Eigenvalues ---    0.17199   0.17669   0.18065   0.19276   0.19415
     Eigenvalues ---    0.19544   0.20343   0.20994   0.22399   0.24200
     Eigenvalues ---    0.24324   0.27625   0.27958   0.30321   0.30471
     Eigenvalues ---    0.31262   0.31643   0.31717   0.32551   0.34159
     Eigenvalues ---    0.34271   0.34829   0.34973   0.35037   0.35088
     Eigenvalues ---    0.35197   0.35311   0.35396   0.35454   0.35579
     Eigenvalues ---    0.35585   0.36139   0.36151   0.36224   0.36274
     Eigenvalues ---    0.36752   0.37153   0.41330   0.42288   0.45967
     Eigenvalues ---    0.47281   0.49376   0.49638   0.53116   0.54938
     Eigenvalues ---    0.55932   0.57232   0.57585   0.57862   0.80191
     Eigenvalues ---    0.80343   1.00655
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2    1
 RFO step:  Lambda=-1.22524496D-06.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC= -5.29D-05 SmlDif=  1.00D-05
 RMS Error=  0.1593096729D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.66736    0.27713    0.03449    0.02102
 Iteration  1 RMS(Cart)=  0.00901441 RMS(Int)=  0.00003475
 Iteration  2 RMS(Cart)=  0.00004629 RMS(Int)=  0.00002056
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002056
 ITry= 1 IFail=0 DXMaxC= 4.30D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92627   0.00012   0.00027  -0.00013   0.00013   2.92641
    R2        2.86549   0.00016   0.00038   0.00000   0.00037   2.86586
    R3        2.77903   0.00001   0.00011   0.00000   0.00011   2.77913
    R4        2.05386   0.00000   0.00011  -0.00008   0.00003   2.05389
    R5        2.88105   0.00003   0.00029  -0.00014   0.00015   2.88119
    R6        2.88455   0.00000   0.00021  -0.00005   0.00017   2.88472
    R7        2.05323   0.00000   0.00007   0.00002   0.00009   2.05332
    R8        2.04934  -0.00002  -0.00004  -0.00001  -0.00006   2.04928
    R9        2.04894   0.00000   0.00003   0.00002   0.00005   2.04899
   R10        2.05652  -0.00001   0.00000  -0.00005  -0.00005   2.05647
   R11        2.04981   0.00000  -0.00005  -0.00004  -0.00009   2.04971
   R12        2.05396   0.00000  -0.00003   0.00003  -0.00001   2.05395
   R13        2.04988   0.00000   0.00001  -0.00001   0.00001   2.04988
   R14        2.29473   0.00000  -0.00001  -0.00001  -0.00002   2.29471
   R15        2.45949   0.00006  -0.00005   0.00007   0.00002   2.45951
   R16        3.81920   0.00000  -0.00091   0.00128   0.00037   3.81957
   R17        1.91096   0.00000  -0.00016   0.00004  -0.00011   1.91085
   R18        1.90617  -0.00007  -0.00005  -0.00011  -0.00021   1.90596
   R19        3.86761  -0.00003   0.00033  -0.00116  -0.00088   3.86673
   R20        4.02999  -0.00001   0.00649  -0.00326   0.00325   4.03324
   R21        4.83110  -0.00002  -0.00991  -0.00328  -0.01315   4.81794
   R22        3.84272  -0.00001  -0.00048   0.00063   0.00013   3.84285
   R23        3.84637   0.00001   0.00074  -0.00092  -0.00020   3.84618
   R24        4.79557   0.00002   0.01440   0.00038   0.01481   4.81038
   R25        2.05571   0.00000   0.00002  -0.00001   0.00001   2.05572
   R26        2.05253   0.00000  -0.00002   0.00000  -0.00002   2.05251
   R27        2.04730   0.00000  -0.00002  -0.00001  -0.00002   2.04727
   R28        2.88159   0.00000  -0.00002   0.00000  -0.00002   2.88157
   R29        2.05101   0.00000  -0.00001   0.00000  -0.00001   2.05100
   R30        2.88321   0.00001   0.00004  -0.00004   0.00000   2.88321
   R31        2.91349   0.00001   0.00006  -0.00001   0.00005   2.91353
   R32        2.05252   0.00000   0.00004  -0.00001   0.00004   2.05256
   R33        2.05373   0.00000  -0.00002   0.00002   0.00000   2.05373
   R34        2.04982   0.00000   0.00001  -0.00001   0.00000   2.04982
   R35        2.45401   0.00000   0.00000  -0.00005  -0.00005   2.45396
   R36        1.81649   0.00000   0.00000   0.00001   0.00001   1.81650
   R37        2.78184  -0.00001  -0.00007   0.00009   0.00003   2.78187
   R38        2.85856   0.00002   0.00004   0.00003   0.00008   2.85864
   R39        2.05398  -0.00001   0.00001  -0.00001  -0.00001   2.05398
   R40        1.90676  -0.00002  -0.00008   0.00004  -0.00004   1.90672
   R41        1.91390   0.00000  -0.00004   0.00003  -0.00002   1.91387
   R42        2.29727   0.00002  -0.00004   0.00007   0.00003   2.29730
   R43        1.81889   0.00001  -0.00006   0.00002  -0.00004   1.81885
   R44        1.79999   0.00000  -0.00001   0.00001   0.00000   1.79999
   R45        3.94010   0.00001   0.00189  -0.00013   0.00177   3.94187
   R46        1.80224   0.00003   0.00005  -0.00003   0.00002   1.80226
   R47        1.80260   0.00001  -0.00002   0.00002   0.00000   1.80260
   R48        4.36804   0.00001   0.00131  -0.00060   0.00071   4.36875
   R49        1.80896  -0.00005  -0.00020   0.00012  -0.00008   1.80888
    A1        1.95961   0.00015  -0.00080   0.00052  -0.00028   1.95934
    A2        1.93582  -0.00014   0.00033  -0.00043  -0.00011   1.93572
    A3        1.89704   0.00002   0.00049  -0.00004   0.00046   1.89750
    A4        1.85806  -0.00003  -0.00090   0.00031  -0.00058   1.85748
    A5        1.88463  -0.00001   0.00081  -0.00017   0.00063   1.88527
    A6        1.92810   0.00001   0.00005  -0.00018  -0.00013   1.92797
    A7        1.98063   0.00022   0.00021   0.00032   0.00053   1.98116
    A8        1.91204  -0.00003   0.00080  -0.00025   0.00055   1.91258
    A9        1.85636  -0.00008   0.00026  -0.00025   0.00001   1.85637
   A10        1.91872  -0.00015  -0.00132   0.00017  -0.00115   1.91757
   A11        1.88838   0.00000   0.00052  -0.00012   0.00040   1.88878
   A12        1.90551   0.00005  -0.00045   0.00012  -0.00033   1.90518
   A13        1.96945   0.00005   0.00093   0.00000   0.00093   1.97039
   A14        1.90295  -0.00003  -0.00051  -0.00005  -0.00056   1.90239
   A15        1.95009   0.00003  -0.00023   0.00012  -0.00011   1.94998
   A16        1.87016  -0.00001  -0.00062   0.00024  -0.00039   1.86977
   A17        1.89941   0.00000   0.00059  -0.00036   0.00023   1.89964
   A18        1.86733  -0.00005  -0.00024   0.00006  -0.00018   1.86715
   A19        1.97324   0.00002   0.00076  -0.00011   0.00065   1.97389
   A20        1.93243   0.00001   0.00027  -0.00017   0.00009   1.93252
   A21        1.91111  -0.00001  -0.00062   0.00013  -0.00049   1.91062
   A22        1.88741  -0.00001   0.00021  -0.00001   0.00021   1.88761
   A23        1.87133   0.00000  -0.00057   0.00018  -0.00038   1.87095
   A24        1.88539   0.00000  -0.00011  -0.00001  -0.00012   1.88527
   A25        2.12321  -0.00006  -0.00035   0.00000  -0.00034   2.12288
   A26        2.09140   0.00023   0.00067  -0.00001   0.00066   2.09206
   A27        2.06857  -0.00017  -0.00033   0.00001  -0.00032   2.06825
   A28        2.00253   0.00006   0.00030  -0.00026   0.00007   2.00260
   A29        1.95588  -0.00004   0.00047  -0.00041   0.00005   1.95593
   A30        1.92272   0.00000  -0.00050   0.00029  -0.00022   1.92250
   A31        1.93875   0.00005   0.00021   0.00046   0.00071   1.93946
   A32        1.87494   0.00001  -0.00012   0.00028   0.00018   1.87512
   A33        1.91147   0.00001   0.00029   0.00003   0.00029   1.91176
   A34        1.85637  -0.00002  -0.00040  -0.00066  -0.00109   1.85528
   A35        2.47875   0.00001  -0.00386   0.00186  -0.00200   2.47675
   A36        1.86481   0.00004   0.00495  -0.00056   0.00440   1.86921
   A37        1.41267  -0.00001  -0.00021   0.00007  -0.00015   1.41252
   A38        1.68136   0.00002  -0.00140   0.00128  -0.00012   1.68124
   A39        1.38727  -0.00001   0.00023  -0.00346  -0.00321   1.38406
   A40        1.75176  -0.00001  -0.00040  -0.00099  -0.00134   1.75042
   A41        1.41801   0.00000  -0.00390  -0.00114  -0.00503   1.41298
   A42        1.40652   0.00000  -0.00001   0.00006   0.00008   1.40660
   A43        1.58953   0.00000  -0.00498   0.00483  -0.00016   1.58936
   A44        1.53790  -0.00001  -0.00225   0.00211  -0.00015   1.53775
   A45        1.89111   0.00000   0.00000  -0.00001   0.00000   1.89110
   A46        1.94069   0.00000   0.00005  -0.00001   0.00004   1.94073
   A47        1.88253   0.00000   0.00000   0.00000   0.00000   1.88253
   A48        1.95317   0.00000   0.00002   0.00003   0.00005   1.95322
   A49        1.88520   0.00000   0.00001   0.00001   0.00002   1.88522
   A50        1.90898   0.00000  -0.00008  -0.00003  -0.00011   1.90887
   A51        1.86787   0.00000   0.00001  -0.00003  -0.00002   1.86785
   A52        1.88585   0.00000   0.00002   0.00000   0.00002   1.88587
   A53        1.81034   0.00000  -0.00012  -0.00005  -0.00017   1.81017
   A54        1.94862   0.00000  -0.00006   0.00001  -0.00005   1.94857
   A55        1.97029   0.00001   0.00023   0.00002   0.00025   1.97053
   A56        1.97052   0.00000  -0.00008   0.00004  -0.00005   1.97047
   A57        1.94273   0.00001   0.00006   0.00004   0.00010   1.94283
   A58        1.96790   0.00000   0.00008  -0.00001   0.00007   1.96798
   A59        1.91550   0.00000  -0.00008  -0.00001  -0.00009   1.91542
   A60        1.88593   0.00000   0.00000   0.00001   0.00001   1.88594
   A61        1.87867   0.00000  -0.00002   0.00001  -0.00001   1.87866
   A62        1.86953   0.00000  -0.00005  -0.00004  -0.00009   1.86944
   A63        1.92808   0.00000  -0.00008   0.00005  -0.00003   1.92805
   A64        1.97277  -0.00003  -0.00036  -0.00002  -0.00038   1.97239
   A65        2.02556   0.00002  -0.00009   0.00013   0.00003   2.02559
   A66        1.89713   0.00000  -0.00012  -0.00014  -0.00026   1.89688
   A67        1.86790   0.00000   0.00006   0.00001   0.00008   1.86798
   A68        1.86931   0.00001   0.00035   0.00001   0.00036   1.86967
   A69        1.81941  -0.00001   0.00025   0.00000   0.00025   1.81966
   A70        1.93181   0.00001   0.00093  -0.00029   0.00064   1.93245
   A71        1.91493   0.00000  -0.00165   0.00167   0.00001   1.91494
   A72        1.89570  -0.00001   0.00050  -0.00087  -0.00037   1.89532
   A73        1.92367  -0.00001  -0.00043   0.00006  -0.00037   1.92330
   A74        1.93288   0.00001   0.00048  -0.00016   0.00034   1.93322
   A75        1.86343   0.00000   0.00012  -0.00040  -0.00028   1.86315
   A76        2.01753   0.00001   0.00001   0.00001   0.00002   2.01754
   A77        2.13069   0.00000  -0.00005   0.00001  -0.00005   2.13065
   A78        2.13424  -0.00001   0.00005  -0.00003   0.00004   2.13427
   A79        1.98070   0.00000   0.00030   0.00017   0.00047   1.98117
   A80        1.66684   0.00001  -0.00020   0.00049   0.00029   1.66712
   A81        2.34377   0.00001  -0.00124   0.00188   0.00064   2.34441
   A82        1.46726  -0.00002   0.00134  -0.00132   0.00004   1.46730
   A83        1.86713  -0.00002  -0.00022   0.00009  -0.00013   1.86701
   A84        1.60320   0.00005   0.00081  -0.00060   0.00022   1.60342
   A85        2.31706   0.00000  -0.00005  -0.00081  -0.00088   2.31618
   A86        1.03661  -0.00002  -0.00061  -0.00016  -0.00078   1.03582
   A87        1.88501   0.00001  -0.00864   0.01702   0.00815   1.89316
   A88        2.37615  -0.00001   0.00725  -0.01438  -0.00713   2.36903
   A89        2.28831  -0.00001   0.00731  -0.00414   0.00326   2.29158
   A90        1.99549   0.00000  -0.00200  -0.00253  -0.00459   1.99091
   A91        1.84102   0.00001  -0.00030   0.00041   0.00019   1.84121
   A92        2.55054   0.00006   0.00090  -0.00061   0.00029   2.55083
   A93        1.97456   0.00015   0.00028   0.00031   0.00059   1.97515
   A94        2.52566   0.00001  -0.00329   0.00186  -0.00142   2.52423
   A95        3.16443  -0.00002  -0.00061  -0.00093  -0.00149   3.16293
   A96        3.09402   0.00000  -0.00161   0.00134  -0.00027   3.09376
   A97        2.96953   0.00000  -0.00499   0.00153  -0.00346   2.96607
   A98        3.32338   0.00001   0.00601  -0.00079   0.00522   3.32860
    D1        0.82878   0.00013   0.00943  -0.00009   0.00933   0.83811
    D2        2.98046   0.00007   0.00847   0.00016   0.00863   2.98908
    D3       -1.24539   0.00006   0.00849   0.00004   0.00853  -1.23686
    D4        2.90518   0.00009   0.00798   0.00035   0.00834   2.91352
    D5       -1.22633   0.00003   0.00702   0.00060   0.00763  -1.21870
    D6        0.83101   0.00002   0.00705   0.00048   0.00754   0.83854
    D7       -1.25502   0.00003   0.00858  -0.00017   0.00841  -1.24660
    D8        0.89666  -0.00003   0.00762   0.00008   0.00771   0.90436
    D9        2.95400  -0.00004   0.00765  -0.00004   0.00761   2.96161
   D10        1.72806  -0.00010  -0.00419   0.00118  -0.00301   1.72505
   D11       -1.41210  -0.00012  -0.00340   0.00058  -0.00282  -1.41492
   D12       -0.39343   0.00001  -0.00353   0.00120  -0.00233  -0.39576
   D13        2.74960  -0.00002  -0.00275   0.00060  -0.00214   2.74746
   D14       -2.46409   0.00002  -0.00353   0.00134  -0.00219  -2.46628
   D15        0.67894  -0.00001  -0.00275   0.00074  -0.00201   0.67693
   D16        0.41534  -0.00006   0.00351  -0.00167   0.00183   0.41718
   D17        2.50176  -0.00007   0.00332  -0.00139   0.00194   2.50371
   D18       -1.72903  -0.00007   0.00264  -0.00174   0.00090  -1.72814
   D19        2.55192   0.00002   0.00215  -0.00109   0.00106   2.55297
   D20       -1.64485   0.00001   0.00196  -0.00081   0.00117  -1.64368
   D21        0.40754   0.00001   0.00128  -0.00117   0.00012   0.40766
   D22       -1.68934   0.00001   0.00263  -0.00122   0.00141  -1.68793
   D23        0.39708  -0.00001   0.00245  -0.00094   0.00152   0.39860
   D24        2.44947  -0.00001   0.00177  -0.00129   0.00047   2.44994
   D25       -1.12771   0.00000   0.00557   0.00198   0.00755  -1.12016
   D26        3.07969   0.00000   0.00610   0.00172   0.00782   3.08752
   D27        1.01934   0.00006   0.00686   0.00161   0.00847   1.02781
   D28        3.00747   0.00000   0.00536   0.00196   0.00732   3.01479
   D29        0.93169   0.00000   0.00590   0.00170   0.00760   0.93928
   D30       -1.12867   0.00006   0.00666   0.00158   0.00824  -1.12043
   D31        0.92797   0.00003   0.00636   0.00179   0.00814   0.93612
   D32       -1.14781   0.00003   0.00690   0.00152   0.00842  -1.13939
   D33        3.07502   0.00009   0.00766   0.00141   0.00907   3.08408
   D34        0.98683  -0.00008   0.00490   0.00009   0.00499   0.99182
   D35       -1.13410  -0.00008   0.00389   0.00031   0.00420  -1.12990
   D36        3.07205  -0.00008   0.00425   0.00034   0.00459   3.07664
   D37       -3.10857   0.00007   0.00481   0.00044   0.00525  -3.10331
   D38        1.05369   0.00007   0.00380   0.00065   0.00445   1.05815
   D39       -1.02334   0.00007   0.00416   0.00069   0.00485  -1.01849
   D40       -1.03958   0.00001   0.00440   0.00046   0.00486  -1.03472
   D41        3.12268   0.00001   0.00339   0.00068   0.00406   3.12674
   D42        1.04564   0.00001   0.00375   0.00071   0.00446   1.05010
   D43        0.16566  -0.00001   0.00405  -0.00044   0.00362   0.16927
   D44       -2.97735   0.00002   0.00328   0.00015   0.00343  -2.97392
   D45       -0.03383  -0.00004  -0.00397   0.00008  -0.00389  -0.03772
   D46        3.10915  -0.00007  -0.00321  -0.00049  -0.00371   3.10544
   D47        0.07389   0.00000  -0.00233  -0.00030  -0.00264   0.07125
   D48        3.03369  -0.00001  -0.00834   0.00049  -0.00785   3.02584
   D49        1.51719   0.00000  -0.00633  -0.00101  -0.00734   1.50985
   D50       -2.91566  -0.00002  -0.01255   0.00128  -0.01126  -2.92692
   D51        1.28553  -0.00001  -0.01027  -0.00017  -0.01043   1.27509
   D52       -0.73859  -0.00001  -0.00937  -0.00014  -0.00951  -0.74809
   D53       -2.32707  -0.00002  -0.00097  -0.00036  -0.00134  -2.32840
   D54        1.84191   0.00001  -0.00055  -0.00065  -0.00121   1.84070
   D55       -0.16732   0.00002  -0.00016  -0.00003  -0.00018  -0.16751
   D56        1.69286   0.00003  -0.00146  -0.00449  -0.00595   1.68691
   D57       -2.45541  -0.00001  -0.00127  -0.00464  -0.00591  -2.46131
   D58       -0.40985  -0.00001  -0.00120  -0.00480  -0.00603  -0.41587
   D59       -0.28544  -0.00001   0.00018   0.00091   0.00109  -0.28435
   D60        3.02821  -0.00001   0.00517  -0.00063   0.00455   3.03276
   D61       -1.69309  -0.00001  -0.00061   0.00429   0.00367  -1.68942
   D62       -2.45521   0.00000  -0.00077   0.00109   0.00033  -2.45488
   D63        0.85844   0.00000   0.00422  -0.00044   0.00379   0.86223
   D64        2.42033   0.00000  -0.00156   0.00447   0.00291   2.42324
   D65        1.80689  -0.00001  -0.00055   0.00111   0.00055   1.80744
   D66       -1.16264   0.00000   0.00443  -0.00042   0.00401  -1.15863
   D67        0.39924   0.00000  -0.00134   0.00449   0.00313   0.40238
   D68        2.78629   0.00000   0.00915  -0.00106   0.00809   2.79438
   D69        0.55825   0.00001   0.00608  -0.00071   0.00538   0.56363
   D70       -1.45112   0.00001   0.00695  -0.00053   0.00640  -1.44472
   D71        1.11218   0.00002  -0.00102  -0.00033  -0.00136   1.11083
   D72       -3.07221   0.00000  -0.00242   0.00166  -0.00078  -3.07299
   D73       -0.48133  -0.00003  -0.00198   0.00045  -0.00155  -0.48288
   D74        0.36640   0.00001   0.00013   0.00421   0.00434   0.37074
   D75        2.59456   0.00000   0.01312  -0.00905   0.00414   2.59870
   D76       -1.27978   0.00003   0.00768   0.00085   0.00843  -1.27135
   D77       -2.94660  -0.00002  -0.00884   0.00122  -0.00760  -2.95420
   D78        1.20987  -0.00001  -0.00780   0.00022  -0.00757   1.20230
   D79       -0.82108   0.00000  -0.00731   0.00027  -0.00702  -0.82811
   D80        0.38336  -0.00001  -0.00251   0.00015  -0.00236   0.38100
   D81       -1.74336   0.00001  -0.00148  -0.00085  -0.00232  -1.74568
   D82        2.50888   0.00001  -0.00099  -0.00080  -0.00178   2.50710
   D83        1.91769  -0.00002  -0.00397   0.00149  -0.00248   1.91522
   D84       -0.20903  -0.00001  -0.00294   0.00049  -0.00244  -0.21147
   D85       -2.23997  -0.00001  -0.00245   0.00054  -0.00190  -2.24187
   D86        3.02059   0.00001   0.00695  -0.00163   0.00533   3.02591
   D87       -0.28504   0.00001   0.00232  -0.00038   0.00193  -0.28311
   D88       -1.88029   0.00000   0.00699  -0.00493   0.00208  -1.87821
   D89       -1.60876   0.00001  -0.00028  -0.00271  -0.00300  -1.61176
   D90       -3.13991   0.00001   0.01797  -0.03014  -0.01222   3.13105
   D91        0.67222   0.00000   0.00891  -0.01850  -0.00956   0.66265
   D92       -0.17183   0.00000   0.00012  -0.00201  -0.00188  -0.17371
   D93       -1.70298   0.00000   0.01838  -0.02944  -0.01111  -1.71409
   D94        2.10915  -0.00001   0.00931  -0.01779  -0.00844   2.10070
   D95        1.57919  -0.00001   0.00058  -0.00374  -0.00317   1.57602
   D96        0.04803  -0.00001   0.01884  -0.03117  -0.01239   0.03564
   D97       -2.42302  -0.00002   0.00978  -0.01952  -0.00973  -2.43275
   D98        2.98496   0.00000   0.00073  -0.00380  -0.00309   2.98187
   D99        1.45381   0.00000   0.01898  -0.03123  -0.01231   1.44150
   D100      -1.01725  -0.00002   0.00992  -0.01958  -0.00965  -1.02690
   D101      -1.07253   0.00000  -0.00090  -0.00017  -0.00107  -1.07360
   D102      -3.13280   0.00000  -0.00089  -0.00016  -0.00105  -3.13385
   D103       0.90824   0.00000  -0.00092  -0.00024  -0.00115   0.90708
   D104       3.09309   0.00000  -0.00095  -0.00018  -0.00113   3.09196
   D105       1.03282   0.00000  -0.00094  -0.00017  -0.00111   1.03171
   D106      -1.20932   0.00000  -0.00097  -0.00025  -0.00121  -1.21054
   D107       1.00471   0.00000  -0.00092  -0.00019  -0.00111   1.00360
   D108      -1.05555   0.00000  -0.00092  -0.00018  -0.00109  -1.05665
   D109       2.98548   0.00000  -0.00094  -0.00026  -0.00120   2.98429
   D110      -3.08718   0.00000  -0.00078  -0.00051  -0.00129  -3.08848
   D111       1.07324   0.00000  -0.00088  -0.00055  -0.00143   1.07181
   D112      -1.00927   0.00000  -0.00082  -0.00048  -0.00130  -1.01057
   D113      -1.03772   0.00000  -0.00079  -0.00055  -0.00134  -1.03906
   D114       3.12270   0.00000  -0.00089  -0.00058  -0.00147   3.12123
   D115       1.04019   0.00000  -0.00083  -0.00052  -0.00135   1.03885
   D116       1.20430   0.00000  -0.00060  -0.00048  -0.00108   1.20322
   D117      -0.91846   0.00000  -0.00070  -0.00052  -0.00122  -0.91967
   D118      -3.00097   0.00001  -0.00064  -0.00045  -0.00109  -3.00206
   D119      -0.75178   0.00000  -0.00197  -0.00013  -0.00209  -0.75387
   D120      -2.91932   0.00000  -0.00166  -0.00023  -0.00189  -2.92122
   D121       1.32111  -0.00001  -0.00183  -0.00022  -0.00204   1.31906
   D122      -2.76728  -0.00001  -0.00202  -0.00007  -0.00208  -2.76937
   D123       1.34835   0.00000  -0.00171  -0.00017  -0.00189   1.34647
   D124      -0.69440  -0.00001  -0.00188  -0.00016  -0.00204  -0.69644
   D125       1.28518  -0.00001  -0.00206  -0.00014  -0.00219   1.28299
   D126      -0.88237   0.00000  -0.00175  -0.00024  -0.00199  -0.88436
   D127      -2.92512  -0.00001  -0.00192  -0.00022  -0.00214  -2.92727
   D128      -3.09081   0.00000   0.00022  -0.00025  -0.00002  -3.09083
   D129       0.01064   0.00000   0.00042  -0.00032   0.00009   0.01073
   D130      -2.65927   0.00000   0.00266  -0.00009   0.00257  -2.65670
   D131      -0.53769   0.00000   0.00091   0.00186   0.00277  -0.53493
   D132       1.52040  -0.00001   0.00109   0.00130   0.00239   1.52279
   D133      -0.40780   0.00001   0.00233   0.00007   0.00240  -0.40540
   D134       1.71378   0.00000   0.00057   0.00201   0.00259   1.71637
   D135      -2.51131   0.00000   0.00075   0.00146   0.00221  -2.50910
   D136       1.53496   0.00000   0.00280   0.00008   0.00288   1.53784
   D137      -2.62664   0.00000   0.00104   0.00203   0.00307  -2.62357
   D138      -0.56855   0.00000   0.00122   0.00148   0.00270  -0.56585
   D139      -0.76289  -0.00002  -0.00099  -0.00029  -0.00128  -0.76417
   D140       2.41894  -0.00003  -0.00119  -0.00021  -0.00140   2.41754
   D141      -2.98364   0.00000  -0.00050  -0.00036  -0.00086  -2.98450
   D142       0.19819   0.00000  -0.00069  -0.00028  -0.00097   0.19722
   D143       1.32262   0.00000  -0.00103  -0.00038  -0.00141   1.32121
   D144      -1.77873  -0.00001  -0.00122  -0.00030  -0.00153  -1.78026
   D145       0.07163   0.00000   0.00699   0.00115   0.00814   0.07977
   D146       2.19649   0.00001   0.00878   0.00011   0.00890   2.20540
   D147      -1.99220   0.00000   0.00861  -0.00014   0.00847  -1.98372
   D148      -2.97705  -0.00001  -0.00175   0.00060  -0.00115  -2.97820
   D149       0.12172  -0.00001  -0.00154   0.00052  -0.00103   0.12069
   D150      -0.76074   0.00001  -0.00366   0.00269  -0.00098  -0.76172
   D151       3.08389   0.00001  -0.00199   0.00017  -0.00183   3.08206
   D152       0.70913   0.00000  -0.00224   0.00132  -0.00091   0.70821
   D153       0.56075   0.00001  -0.00314  -0.00139  -0.00454   0.55620
   D154      -1.10328   0.00001  -0.00289  -0.00191  -0.00481  -1.10809
   D155      -3.11625  -0.00001  -0.00340  -0.00103  -0.00444  -3.12069
         Item               Value     Threshold  Converged?
 Maximum Force            0.000227     0.000450     YES
 RMS     Force            0.000039     0.000300     YES
 Maximum Displacement     0.042976     0.001800     NO 
 RMS     Displacement     0.009013     0.001200     NO 
 Predicted change in Energy=-3.146174D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 04:00:18 2021, MaxMem=  4294967296 cpu:       180.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.849732   -0.254055   -0.783996
      2          6           0        3.606063    0.838350    0.011452
      3          6           0        4.808515    0.306177    0.783137
      4          1           0        4.532821   -0.396737    1.561533
      5          1           0        5.313306    1.135504    1.265902
      6          1           0        5.533465   -0.166538    0.123401
      7          6           0        4.048956    1.948482   -0.938147
      8          1           0        3.225671    2.391784   -1.487853
      9          1           0        4.773148    1.573741   -1.656810
     10          1           0        4.520334    2.743424   -0.370209
     11          6           0        2.566823   -1.484456    0.056244
     12          8           0        1.484827   -1.664979    0.577047
     13          7           0        1.545093    0.242329   -1.246969
     14          1           0        1.526400    1.250704   -1.319866
     15          1           0        1.335644   -0.130646   -2.160354
     16         29           0        0.037933   -0.382481   -0.012078
     17          1           0       -3.863695    1.486740   -1.392691
     18          1           0       -4.953249    1.998951    0.764338
     19          1           0       -5.477163    0.325624    0.905294
     20          6           0       -5.200157    1.102551    0.202909
     21          6           0       -4.040917    0.674873   -0.690654
     22          1           0       -4.620738   -1.411784   -0.839258
     23          6           0       -4.380909   -0.577827   -1.492524
     24          1           0       -3.573795   -0.887230   -2.151263
     25          8           0       -3.568673   -1.024569    1.634164
     26          6           0       -2.707152    0.554541    0.073326
     27          1           0       -6.066557    1.323235   -0.412414
     28          7           0       -1.530185    0.639665   -0.806780
     29          6           0       -2.536979   -0.686193    0.921833
     30          8           0       -1.490063   -1.302362    0.968499
     31          1           0       -3.365851   -1.792149    2.176097
     32          1           0       -5.247810   -0.389346   -2.116679
     33          8           0        0.337063    2.949529   -0.815186
     34          8           0       -0.153532   -2.170797   -1.813482
     35         17           0        0.335329    1.326832    1.892932
     36          1           0       -0.738046   -2.249158   -2.562996
     37          1           0        0.403864    2.829585    0.137468
     38          1           0        0.406878    3.884491   -0.983276
     39          1           0       -0.029332   -3.060645   -1.493073
     40          1           0        2.895494    1.243363    0.726774
     41          1           0        3.462437   -0.557522   -1.628859
     42          8           0        3.497957   -2.376375    0.233481
     43          1           0        4.307530   -2.173920   -0.235420
     44          1           0       -2.636693    1.375420    0.782257
     45          1           0       -1.750187    0.269864   -1.719422
     46          1           0       -1.251880    1.604031   -0.941922
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548587   0.000000
     3  C    2.570330   1.524662   0.000000
     4  H    2.890442   2.187938   1.084434   0.000000
     5  H    3.493158   2.139304   1.084278   1.744797   0.000000
     6  H    2.834335   2.176513   1.088239   1.767061   1.746164
     7  C    2.512583   1.526527   2.497381   3.461586   2.667836
     8  H    2.763550   2.192206   3.465911   4.333964   3.676904
     9  H    2.793237   2.164714   2.749784   3.781306   3.004341
    10  H    3.456446   2.147293   2.711720   3.686787   2.427153
    11  C    1.516550   2.545084   2.959717   2.704474   3.983796
    12  O    2.388746   3.329594   3.869732   3.444985   4.793170
    13  N    1.470654   2.487260   3.843869   4.150013   4.616461
    14  H    2.074287   2.503486   4.010863   4.478291   4.586951
    15  H    2.049892   3.287932   4.573378   4.913776   5.400385
    16  Cu   2.918658   3.771278   4.885189   4.762403   5.636229
    17  H    6.962110   7.628192   9.018601   9.098154   9.560796
    18  H    8.268003   8.670389   9.907465   9.816331  10.315001
    19  H    8.516273   9.141490  10.286421  10.057447  10.826826
    20  C    8.222839   8.812263  10.057056   9.941056  10.567116
    21  C    6.953608   7.680884   8.978888   8.929148   9.567747
    22  H    7.559848   8.571293   9.720821   9.517445  10.469269
    23  C    7.272483   8.249802   9.508186   9.424152  10.223611
    24  H    6.597881   7.694500   8.960917   8.929875   9.733912
    25  O    6.901964   7.588182   8.524811   8.126109   9.148283
    26  C    5.680475   6.319895   7.553196   7.452309   8.129422
    27  H    9.062347   9.694037  10.987763  10.917948  11.504489
    28  N    4.470227   5.204808   6.543559   6.591136   7.167652
    29  C    5.666855   6.394528   7.413522   7.104581   8.066222
    30  O    4.796249   5.609732   6.503371   6.119393   7.233081
    31  H    7.054173   7.759691   8.553570   8.044494   9.204747
    32  H    8.207590   9.188430  10.489154  10.449404  11.193935
    33  O    4.071539   3.978287   5.434686   5.869469   5.690747
    34  O    3.708549   5.149748   6.123703   6.041517   7.092288
    35  Cl   3.998421   3.804772   4.720463   4.549666   5.020959
    36  H    4.474084   5.918764   6.963525   6.944440   7.920559
    37  H    4.042302   3.772927   5.117170   5.430047   5.314687
    38  H    4.809866   4.528051   5.941292   6.467486   6.057125
    39  H    4.082737   5.539120   6.318337   6.102480   7.332352
    40  H    2.127624   1.086569   2.130996   2.463248   2.479538
    41  H    1.086873   2.158635   2.894067   3.369002   3.830364
    42  O    2.441249   3.224196   3.035748   2.598775   4.085912
    43  H    2.472244   3.102704   2.727513   2.537356   3.770655
    44  H    5.933734   6.313049   7.521596   7.426288   7.968310
    45  H    4.723215   5.657606   7.020020   7.119355   7.717151
    46  H    4.505624   5.009471   6.433400   6.613103   6.942310
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.793557   0.000000
     8  H    3.803559   1.084661   0.000000
     9  H    2.603038   1.086905   1.758530   0.000000
    10  H    3.120571   1.084751   1.746119   1.757105   0.000000
    11  C    3.246904   3.869185   4.224162   4.141858   4.676862
    12  O    4.340805   4.682699   4.873569   5.127619   5.435588
    13  N    4.237004   3.045597   2.739073   3.515817   3.984501
    14  H    4.488671   2.644974   2.053729   3.280131   3.477600
    15  H    4.778968   3.630238   3.222904   3.869745   4.648349
    16  Cu   5.501442   4.730677   4.476174   5.380912   5.476447
    17  H    9.661184   7.939134   7.147536   8.641319   8.539126
    18  H   10.727130   9.161915   8.492432  10.032226   9.570277
    19  H   11.049321   9.837625   9.259345  10.639128  10.364488
    20  C   10.808680   9.357548   8.689958  10.156151   9.874658
    21  C    9.645696   8.193252   7.509101   8.912304   8.813433
    22  H   10.275465   9.298643   8.743794   9.890745  10.052112
    23  C   10.053616   8.817720   8.165701   9.404945   9.566736
    24  H    9.414653   8.223092   7.577914   8.716210   9.048134
    25  O    9.266474   8.572286   8.220801   9.336365   9.145891
    26  C    8.272257   6.972169   6.403993   7.745130   7.564687
    27  H   11.707563  10.148445   9.415087  10.913775  10.681806
    28  N    7.170101   5.732109   5.113898   6.428613   6.420684
    29  C    8.126476   7.333183   6.963380   8.074321   7.952189
    30  O    7.164791   6.699553   6.474452   7.375095   7.367863
    31  H    9.276529   8.869622   8.624267   9.605400   9.447064
    32  H   11.013787   9.658376   8.940357  10.221780  10.405818
    33  O    6.131346   3.846474   3.017882   4.720167   4.211916
    34  O    6.333286   5.949418   5.687020   6.190177   6.933804
    35  Cl   5.690520   4.710890   4.573609   5.688223   4.964153
    36  H    7.133434   6.570822   6.197203   6.768234   7.575272
    37  H    5.940519   3.901280   3.285716   4.887456   4.148553
    38  H    6.627025   4.124912   3.229298   4.985733   4.312587
    39  H    6.475612   6.483188   6.350122   6.675939   7.459725
    40  H    3.051356   2.144675   2.516438   3.052247   2.468534
    41  H    2.740883   2.664797   2.962152   2.502204   3.687762
    42  O    3.006458   4.514499   5.076659   4.561001   5.255667
    43  H    2.379339   4.189855   4.856404   4.035110   4.923792
    44  H    8.340456   6.927199   6.368179   7.803469   7.377171
    45  H    7.525824   6.087545   5.414363   6.652662   6.874468
    46  H    7.093006   5.312017   4.578980   6.067368   5.911305
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214306   0.000000
    13  N    2.392505   2.639790   0.000000
    14  H    3.233768   3.478681   1.011180   0.000000
    15  H    2.874354   3.141624   1.008589   1.628170   0.000000
    16  Cu   2.759402   2.021231   2.046185   2.567711   2.522412
    17  H    7.230420   6.513056   5.552007   5.395752   5.498942
    18  H    8.317872   7.410012   7.025633   6.847600   7.255286
    19  H    8.288726   7.248417   7.345151   7.406551   7.484698
    20  C    8.187801   7.244875   6.952735   6.898360   7.058504
    21  C    6.991622   6.133174   5.630283   5.632274   5.631721
    22  H    7.243496   6.272795   6.396857   6.716184   6.234187
    23  C    7.175767   6.314419   5.987525   6.186246   5.772776
    24  H    6.552629   5.799847   5.319461   5.592314   4.967403
    25  O    6.351821   5.202450   6.004711   6.313710   6.264965
    26  C    5.654433   4.769979   4.463434   4.510942   4.669369
    27  H    9.090545   8.181190   7.733179   7.647335   7.743490
    28  N    4.694909   4.039388   3.131929   3.159010   3.261674
    29  C    5.237868   4.153532   4.714782   5.028701   4.980534
    30  O    4.162173   3.022366   4.062824   4.566598   4.375758
    31  H    6.307541   5.109032   6.322488   6.739053   6.608287
    32  H    8.184702   7.362866   6.877422   7.015312   6.588679
    33  O    5.038991   4.954731   2.995780   2.134298   3.506296
    34  O    3.371538   2.941888   3.004903   3.843501   2.549545
    35  Cl   4.031914   3.464655   3.535343   3.427319   4.421990
    36  H    4.285714   3.891311   3.626590   4.349957   2.991722
    37  H    4.826586   4.643578   3.148485   2.424206   3.861498
    38  H    5.879757   5.864572   3.824972   2.881571   4.285958
    39  H    3.409512   2.919924   3.667290   4.586724   3.300503
    40  H    2.828185   3.235870   2.592549   2.462358   3.557603
    41  H    2.121533   3.162819   2.112300   2.667095   2.233375
    42  O    1.301516   2.162594   3.586506   4.410854   3.930566
    43  H    1.894859   2.981069   3.806908   4.542990   4.088086
    44  H    5.981852   5.125726   4.784243   4.665385   5.167848
    45  H    4.986702   4.413921   3.329090   3.443503   3.142798
    46  H    5.011743   4.525844   3.125755   2.826044   3.344990
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.541231   0.000000
    18  H    5.584437   2.470275   0.000000
    19  H    5.635536   3.038454   1.759084   0.000000
    20  C    5.448773   2.116523   1.086140   1.083371   0.000000
    21  C    4.267959   1.087838   2.168533   2.175277   1.524861
    22  H    4.842200   3.046448   3.783542   2.606820   2.782753
    23  C    4.664337   2.130708   3.472864   2.787029   2.523753
    24  H    4.227938   2.509026   4.328240   3.799522   3.485170
    25  O    4.016216   3.944054   3.437343   2.448797   3.038893
    26  C    2.901861   2.087053   2.758399   2.901298   2.555813
    27  H    6.350947   2.416667   1.755219   1.754699   1.085345
    28  N    2.033550   2.550705   4.004177   4.313751   3.834375
    29  C    2.755830   3.440761   3.615683   3.109458   3.287700
    30  O    2.035309   4.357573   4.788947   4.307122   4.487152
    31  H    4.284976   4.871880   4.345726   3.249237   3.954420
    32  H    5.689329   2.441236   3.753796   3.113857   2.758353
    33  O    3.440458   4.485491   5.602311   6.606826   5.925256
    34  O    2.545543   5.226850   6.860703   6.478033   6.344215
    35  Cl   2.576676   5.334106   5.449268   5.980209   5.792071
    36  H    3.254813   5.009614   6.847300   6.412314   6.228533
    37  H    3.236300   4.728284   5.457249   6.437845   5.864467
    38  H    4.391628   4.914735   5.944776   7.131210   6.370641
    39  H    3.061115   5.949044   7.412177   6.848200   6.851714
    40  H    3.369708   7.087877   7.885118   8.424695   8.113805
    41  H    3.791023   7.609665   9.115191   9.333720   9.008427
    42  O    4.000960   8.471247   9.531431   9.397069   9.368087
    43  H    4.635579   9.028212  10.206585  10.163127  10.065957
    44  H    3.297697   2.499664   2.399071   3.030755   2.642243
    45  H    2.556941   2.460581   4.406632   4.558793   4.036213
    46  H    2.544495   2.653022   4.094803   4.785347   4.141378
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170809   0.000000
    23  C    1.525729   1.086167   0.000000
    24  H    2.189006   1.758580   1.086785   0.000000
    25  O    2.918201   2.715620   3.261209   3.787922   0.000000
    26  C    1.541776   2.891549   2.556483   2.789009   2.381601
    27  H    2.144996   3.122966   2.760813   3.758140   3.992505
    28  N    2.513662   3.709584   3.174769   2.883641   3.589333
    29  C    2.591225   2.823114   3.039892   3.249512   1.298578
    30  O    3.628926   3.616779   3.865046   3.774546   2.200204
    31  H    3.841897   3.288128   3.995460   4.425852   0.961253
    32  H    2.150046   1.752256   1.084717   1.746829   4.158345
    33  O    4.935208   6.603137   5.929611   5.639205   6.086669
    34  O    4.946751   4.634776   4.528939   3.668766   4.986311
    35  Cl   5.123621   6.287088   6.109987   6.044736   4.564787
    36  H    4.792137   4.329869   4.148459   3.172671   5.208476
    37  H    5.008457   6.647542   6.096014   5.905487   5.733729
    38  H    5.492736   7.303984   6.564642   6.322916   6.837753
    39  H    5.539926   4.922116   5.010050   4.209532   5.143165
    40  H    7.102540   8.123792   7.822279   7.394202   6.910306
    41  H    7.661550   8.166453   7.844557   7.063298   7.765434
    42  O    8.185277   8.245873   8.263801   7.610141   7.329840
    43  H    8.832860   8.981060   8.922824   8.212265   8.176241
    44  H    2.152226   3.786059   3.468730   3.821425   2.711877
    45  H    2.543588   3.441321   2.773223   2.202476   4.028522
    46  H    2.950457   4.522707   3.854152   3.613887   4.348941
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480292   0.000000
    28  N    1.472102   4.604505   0.000000
    29  C    1.512728   4.275037   2.399924   0.000000
    30  O    2.393895   5.453896   2.631481   1.215680   0.000000
    31  H    3.219082   4.868247   4.263912   1.866372   2.284024
    32  H    3.484535   2.551039   4.073749   4.082803   4.946978
    33  O    3.973999   6.619170   2.970212   4.949326   4.959687
    34  O    4.184315   7.009645   3.287449   3.920054   3.206231
    35  Cl   3.628235   6.804320   3.352728   3.639430   3.331560
    36  H    4.322997   6.766094   3.472330   4.221737   3.732749
    37  H    3.854654   6.666169   3.070488   4.650213   4.620667
    38  H    4.679973   6.985075   3.783155   5.760806   5.857581
    39  H    4.763811   7.538853   4.051648   4.214035   3.359260
    40  H    5.682527   9.034516   4.722592   5.768275   5.076638
    41  H    6.495995   9.788704   5.199553   6.520398   5.641659
    42  O    6.864351  10.275419   5.954902   6.304840   5.155007
    43  H    7.532967  10.949114   6.505507   7.099286   5.985074
    44  H    1.086917   3.632345   2.071408   2.068736   2.918898
    45  H    2.052016   4.631297   1.008994   2.917073   3.124817
    46  H    2.061546   4.851839   1.012778   3.220277   3.486196
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.892602   0.000000
    33  O    6.718843   6.635720   0.000000
    34  O    5.136060   5.405291   5.239753   0.000000
    35  Cl   4.848397   7.084750   3.157063   5.119561   0.000000
    36  H    5.438127   4.898579   5.589011   0.953713   5.813358
    37  H    6.302950   6.883611   0.962495   5.396362   2.311843
    38  H    7.512613   7.178146   0.952514   6.137574   3.849585
    39  H    5.119008   5.895527   6.059369   0.953895   5.554094
    40  H    7.107694   8.778631   3.440088   5.235069   2.814487
    41  H    7.913755   8.725518   4.767539   3.963834   5.072732
    42  O    7.157300   9.271461   6.281417   4.191145   5.144875
    43  H    8.052449   9.900927   6.507723   4.731951   5.706446
    44  H    3.536659   4.282074   3.724630   5.047733   3.173149
    45  H    4.694394   3.581304   3.514947   2.918044   4.302982
    46  H    5.071977   4.617473   2.085945   4.026824   3.260747
                   36         37         38         39         40
    36  H    0.000000
    37  H    5.864307   0.000000
    38  H    6.436460   1.539123   0.000000
    39  H    1.518395   6.127081   6.977469   0.000000
    40  H    6.018547   3.011910   4.011612   5.657456   0.000000
    41  H    4.623668   4.893595   5.429981   4.298432   3.018877
    42  O    5.077420   6.056786   7.087574   3.986350   3.702540
    43  H    5.557077   6.357100   7.244219   4.601776   3.820666
    44  H    5.285181   3.431521   4.321558   5.626200   5.534041
    45  H    2.842801   3.826244   4.273215   3.755644   5.339843
    46  H    4.211766   2.325630   2.820228   4.853616   4.485013
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.603421   0.000000
    43  H    2.295342   0.957216   0.000000
    44  H    6.837334   7.211869   7.864840   0.000000
    45  H    5.278657   6.193499   6.698527   2.875160   0.000000
    46  H    5.231537   6.307627   6.758631   2.223233   1.622595
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.26D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.851764   -0.278903   -0.744585
      2          6           0        3.603670    0.839104    0.018842
      3          6           0        4.800934    0.332488    0.815393
      4          1           0        4.519945   -0.344041    1.614987
      5          1           0        5.303130    1.177245    1.273480
      6          1           0        5.529769   -0.162168    0.176348
      7          6           0        4.053160    1.916871   -0.964348
      8          1           0        3.233605    2.341920   -1.533693
      9          1           0        4.781663    1.518174   -1.665551
     10          1           0        4.521388    2.730108   -0.420204
     11          6           0        2.562877   -1.480566    0.134320
     12          8           0        1.477518   -1.643287    0.653990
     13          7           0        1.550347    0.202252   -1.232057
     14          1           0        1.532675    1.207649   -1.338581
     15          1           0        1.346457   -0.200836   -2.133834
     16         29           0        0.035081   -0.380602    0.013384
     17          1           0       -3.856721    1.442993   -1.453298
     18          1           0       -4.959575    2.027069    0.678562
     19          1           0       -5.485297    0.359541    0.871799
     20          6           0       -5.203435    1.112570    0.145719
     21          6           0       -4.038819    0.654996   -0.725773
     22          1           0       -4.618850   -1.435250   -0.808531
     23          6           0       -4.374442   -0.623575   -1.487653
     24          1           0       -3.563361   -0.955005   -2.130617
     25          8           0       -3.582193   -0.966312    1.657241
     26          6           0       -2.709967    0.559691    0.050206
     27          1           0       -6.065814    1.312957   -0.482072
     28          7           0       -1.527425    0.615076   -0.824785
     29          6           0       -2.545839   -0.652181    0.940584
     30          8           0       -1.499580   -1.266818    1.014343
     31          1           0       -3.383220   -1.715504    2.225684
     32          1           0       -5.237284   -0.455667   -2.123202
     33          8           0        0.341122    2.922736   -0.898233
     34          8           0       -0.146010   -2.227802   -1.728698
     35         17           0        0.321404    1.391050    1.862310
     36          1           0       -0.725828   -2.330857   -2.478870
     37          1           0        0.401845    2.834535    0.058287
     38          1           0        0.412515    3.851564   -1.096892
     39          1           0       -0.024328   -3.106538   -1.378080
     40          1           0        2.888827    1.267940    0.715786
     41          1           0        3.469618   -0.610525   -1.574993
     42          8           0        3.492380   -2.366415    0.347019
     43          1           0        4.305006   -2.179954   -0.123230
     44          1           0       -2.643526    1.403680    0.731864
     45          1           0       -1.741871    0.215189   -1.725991
     46          1           0       -1.247737    1.574315   -0.990176
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4720517      0.1663291      0.1529240
 Leave Link  202 at Wed Jul 14 04:00:18 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2647.9071061320 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3058
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.35D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     229
 GePol: Fraction of low-weight points (<1% of avg)   =       7.49%
 GePol: Cavity surface area                          =    399.723 Ang**2
 GePol: Cavity volume                                =    451.249 Ang**3
 Leave Link  301 at Wed Jul 14 04:00:18 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.61D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   665   665   665   666   666 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Wed Jul 14 04:00:25 2021, MaxMem=  4294967296 cpu:        83.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 04:00:26 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-23516.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000367    0.000018    0.000044 Ang=   0.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.72924364867    
 Leave Link  401 at Wed Jul 14 04:00:41 2021, MaxMem=  4294967296 cpu:       223.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28054092.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for   3053.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.50D-15 for   2398   1841.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.88D-15 for   3053.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.76D-11 for   2883   2708.
 E= -3057.95868264039    
 DIIS: error= 3.16D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.95868264039     IErMin= 1 ErrMin= 3.16D-04
 ErrMax= 3.16D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 1.02D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.450 Goal=   None    Shift=    0.000
 Gap=     0.451 Goal=   None    Shift=    0.000
 RMSDP=3.19D-04 MaxDP=4.74D-02              OVMax= 2.60D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.18D-04    CP:  1.00D+00
 E= -3057.95903769010     Delta-E=       -0.000355049711 Rises=F Damp=F
 DIIS: error= 5.99D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.95903769010     IErMin= 2 ErrMin= 5.99D-05
 ErrMax= 5.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-05 BMatP= 1.02D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D+00 0.111D+01
 Coeff:     -0.106D+00 0.111D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.33D-05 MaxDP=1.18D-02 DE=-3.55D-04 OVMax= 5.98D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.39D-05    CP:  1.00D+00  1.07D+00
 E= -3057.95904896477     Delta-E=       -0.000011274674 Rises=F Damp=F
 DIIS: error= 3.09D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.95904896477     IErMin= 3 ErrMin= 3.09D-05
 ErrMax= 3.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-06 BMatP= 2.51D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.523D-01 0.422D+00 0.630D+00
 Coeff:     -0.523D-01 0.422D+00 0.630D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.92D-06 MaxDP=1.17D-03 DE=-1.13D-05 OVMax= 2.12D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.28D-06    CP:  1.00D+00  1.07D+00  9.39D-01
 E= -3057.95905018191     Delta-E=       -0.000001217136 Rises=F Damp=F
 DIIS: error= 1.97D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.95905018191     IErMin= 4 ErrMin= 1.97D-05
 ErrMax= 1.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-06 BMatP= 7.74D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.414D-02-0.162D-01 0.302D+00 0.719D+00
 Coeff:     -0.414D-02-0.162D-01 0.302D+00 0.719D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.63D-06 MaxDP=2.49D-04 DE=-1.22D-06 OVMax= 8.21D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.32D-06    CP:  1.00D+00  1.07D+00  9.72D-01  9.53D-01
 E= -3057.95905043188     Delta-E=       -0.000000249971 Rises=F Damp=F
 DIIS: error= 9.67D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.95905043188     IErMin= 5 ErrMin= 9.67D-06
 ErrMax= 9.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-07 BMatP= 1.66D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.263D-02-0.498D-01 0.112D+00 0.386D+00 0.550D+00
 Coeff:      0.263D-02-0.498D-01 0.112D+00 0.386D+00 0.550D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=3.50D-04 DE=-2.50D-07 OVMax= 3.42D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.72D-07    CP:  1.00D+00  1.07D+00  9.89D-01  9.84D-01  9.44D-01
 E= -3057.95905046539     Delta-E=       -0.000000033510 Rises=F Damp=F
 DIIS: error= 5.20D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.95905046539     IErMin= 6 ErrMin= 5.20D-06
 ErrMax= 5.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 2.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-02-0.179D-01 0.110D-01 0.707D-01 0.220D+00 0.715D+00
 Coeff:      0.142D-02-0.179D-01 0.110D-01 0.707D-01 0.220D+00 0.715D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.21D-07 MaxDP=5.44D-05 DE=-3.35D-08 OVMax= 3.75D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.42D-07    CP:  1.00D+00  1.07D+00  9.96D-01  9.85D-01  9.48D-01
                    CP:  1.14D+00
 E= -3057.95905047448     Delta-E=       -0.000000009087 Rises=F Damp=F
 DIIS: error= 4.53D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.95905047448     IErMin= 7 ErrMin= 4.53D-06
 ErrMax= 4.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-09 BMatP= 2.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.700D-04 0.255D-02-0.178D-01-0.482D-01-0.270D-01 0.309D+00
 Coeff-Com:  0.782D+00
 Coeff:      0.700D-04 0.255D-02-0.178D-01-0.482D-01-0.270D-01 0.309D+00
 Coeff:      0.782D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.95D-07 MaxDP=1.82D-05 DE=-9.09D-09 OVMax= 4.02D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.51D-07    CP:  1.00D+00  1.07D+00  9.96D-01  9.89D-01  9.79D-01
                    CP:  1.25D+00  1.13D+00
 E= -3057.95905048197     Delta-E=       -0.000000007489 Rises=F Damp=F
 DIIS: error= 4.12D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.95905048197     IErMin= 8 ErrMin= 4.12D-06
 ErrMax= 4.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-09 BMatP= 7.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.444D-03 0.689D-02-0.937D-02-0.384D-01-0.804D-01-0.125D+00
 Coeff-Com:  0.258D+00 0.989D+00
 Coeff:     -0.444D-03 0.689D-02-0.937D-02-0.384D-01-0.804D-01-0.125D+00
 Coeff:      0.258D+00 0.989D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.97D-07 MaxDP=4.74D-05 DE=-7.49D-09 OVMax= 5.04D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.27D-07    CP:  1.00D+00  1.07D+00  9.94D-01  9.99D-01  9.91D-01
                    CP:  1.35D+00  1.18D+00  1.41D+00
 E= -3057.95905049008     Delta-E=       -0.000000008112 Rises=F Damp=F
 DIIS: error= 3.51D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.95905049008     IErMin= 9 ErrMin= 3.51D-06
 ErrMax= 3.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 4.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-03-0.135D-02 0.168D-01 0.418D-01 0.193D-01-0.347D+00
 Coeff-Com: -0.752D+00 0.131D+00 0.189D+01
 Coeff:     -0.155D-03-0.135D-02 0.168D-01 0.418D-01 0.193D-01-0.347D+00
 Coeff:     -0.752D+00 0.131D+00 0.189D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.17D-07 MaxDP=6.90D-05 DE=-8.11D-09 OVMax= 1.13D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.91D-07    CP:  1.00D+00  1.07D+00  9.94D-01  9.97D-01  9.98D-01
                    CP:  1.43D+00  1.33D+00  2.33D+00  2.30D+00
 E= -3057.95905050352     Delta-E=       -0.000000013442 Rises=F Damp=F
 DIIS: error= 2.19D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.95905050352     IErMin=10 ErrMin= 2.19D-06
 ErrMax= 2.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 3.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.410D-03-0.819D-02 0.166D-01 0.576D-01 0.951D-01-0.118D-01
 Coeff-Com: -0.619D+00-0.104D+01 0.842D+00 0.167D+01
 Coeff:      0.410D-03-0.819D-02 0.166D-01 0.576D-01 0.951D-01-0.118D-01
 Coeff:     -0.619D+00-0.104D+01 0.842D+00 0.167D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.12D-07 MaxDP=6.95D-05 DE=-1.34D-08 OVMax= 1.61D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.34D-07    CP:  1.00D+00  1.07D+00  9.95D-01  9.96D-01  9.90D-01
                    CP:  1.51D+00  1.49D+00  3.00D+00  3.00D+00  2.04D+00
 E= -3057.95905051243     Delta-E=       -0.000000008909 Rises=F Damp=F
 DIIS: error= 3.88D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.95905051243     IErMin=11 ErrMin= 3.88D-07
 ErrMax= 3.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 1.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-03-0.206D-02 0.146D-02 0.856D-02 0.219D-01 0.643D-01
 Coeff-Com: -0.370D-01-0.303D+00-0.121D+00 0.463D+00 0.904D+00
 Coeff:      0.143D-03-0.206D-02 0.146D-02 0.856D-02 0.219D-01 0.643D-01
 Coeff:     -0.370D-01-0.303D+00-0.121D+00 0.463D+00 0.904D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=3.41D-05 DE=-8.91D-09 OVMax= 3.14D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.78D-08    CP:  1.00D+00  1.07D+00  9.95D-01  1.00D+00  9.97D-01
                    CP:  1.53D+00  1.43D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.18D+00
 E= -3057.95905051284     Delta-E=       -0.000000000414 Rises=F Damp=F
 DIIS: error= 2.05D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.95905051284     IErMin=12 ErrMin= 2.05D-07
 ErrMax= 2.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-11 BMatP= 1.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-04 0.522D-03-0.201D-02-0.579D-02-0.640D-02 0.251D-01
 Coeff-Com:  0.843D-01 0.509D-01-0.179D+00-0.904D-01 0.341D+00 0.781D+00
 Coeff:     -0.105D-04 0.522D-03-0.201D-02-0.579D-02-0.640D-02 0.251D-01
 Coeff:      0.843D-01 0.509D-01-0.179D+00-0.904D-01 0.341D+00 0.781D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.88D-08 MaxDP=3.21D-06 DE=-4.14D-10 OVMax= 6.29D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.05D-08    CP:  1.00D+00  1.07D+00  9.95D-01  9.99D-01  1.00D+00
                    CP:  1.53D+00  1.44D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.23D+00  9.33D-01
 E= -3057.95905051296     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 1.78D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.95905051296     IErMin=13 ErrMin= 1.78D-07
 ErrMax= 1.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 3.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-04 0.439D-03-0.771D-03-0.285D-02-0.475D-02-0.249D-02
 Coeff-Com:  0.303D-01 0.569D-01-0.348D-01-0.918D-01-0.239D-01 0.226D+00
 Coeff-Com:  0.848D+00
 Coeff:     -0.230D-04 0.439D-03-0.771D-03-0.285D-02-0.475D-02-0.249D-02
 Coeff:      0.303D-01 0.569D-01-0.348D-01-0.918D-01-0.239D-01 0.226D+00
 Coeff:      0.848D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.40D-08 MaxDP=3.05D-06 DE=-1.16D-10 OVMax= 2.74D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.71D-09    CP:  1.00D+00  1.07D+00  9.95D-01  9.99D-01  1.00D+00
                    CP:  1.53D+00  1.46D+00  3.00D+00  3.00D+00  2.40D+00
                    CP:  1.25D+00  8.97D-01  1.27D+00
 E= -3057.95905051294     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 1.63D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -3057.95905051296     IErMin=14 ErrMin= 1.63D-07
 ErrMax= 1.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 1.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.462D-05-0.260D-03 0.999D-03 0.297D-02 0.315D-02-0.133D-01
 Coeff-Com: -0.441D-01-0.253D-01 0.940D-01 0.458D-01-0.181D+00-0.409D+00
 Coeff-Com:  0.352D-01 0.149D+01
 Coeff:      0.462D-05-0.260D-03 0.999D-03 0.297D-02 0.315D-02-0.133D-01
 Coeff:     -0.441D-01-0.253D-01 0.940D-01 0.458D-01-0.181D+00-0.409D+00
 Coeff:      0.352D-01 0.149D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.75D-08 MaxDP=3.23D-06 DE= 1.64D-11 OVMax= 4.32D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.30D-09    CP:  1.00D+00  1.07D+00  9.95D-01  9.99D-01  1.00D+00
                    CP:  1.53D+00  1.46D+00  3.00D+00  3.00D+00  2.39D+00
                    CP:  1.25D+00  9.77D-01  1.73D+00  1.81D+00
 E= -3057.95905051309     Delta-E=       -0.000000000144 Rises=F Damp=F
 DIIS: error= 1.41D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.95905051309     IErMin=15 ErrMin= 1.41D-07
 ErrMax= 1.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-12 BMatP= 1.20D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.294D-04-0.662D-03 0.149D-02 0.511D-02 0.732D-02-0.527D-02
 Coeff-Com: -0.609D-01-0.778D-01 0.950D-01 0.129D+00-0.804D-01-0.491D+00
 Coeff-Com: -0.902D+00 0.828D+00 0.155D+01
 Coeff:      0.294D-04-0.662D-03 0.149D-02 0.511D-02 0.732D-02-0.527D-02
 Coeff:     -0.609D-01-0.778D-01 0.950D-01 0.129D+00-0.804D-01-0.491D+00
 Coeff:     -0.902D+00 0.828D+00 0.155D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.87D-08 MaxDP=3.58D-06 DE=-1.44D-10 OVMax= 7.22D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.98D-09    CP:  1.00D+00  1.07D+00  9.95D-01  1.00D+00  1.00D+00
                    CP:  1.52D+00  1.47D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.27D+00  1.05D+00  2.42D+00  2.91D+00  2.70D+00
 E= -3057.95905051315     Delta-E=       -0.000000000067 Rises=F Damp=F
 DIIS: error= 1.00D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.95905051315     IErMin=16 ErrMin= 1.00D-07
 ErrMax= 1.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-12 BMatP= 8.85D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.732D-05-0.196D-04-0.354D-03-0.750D-03 0.101D-03 0.106D-01
 Coeff-Com:  0.169D-01-0.758D-02-0.513D-01 0.930D-02 0.140D+00 0.188D+00
 Coeff-Com: -0.382D+00-0.110D+01 0.647D+00 0.153D+01
 Coeff:      0.732D-05-0.196D-04-0.354D-03-0.750D-03 0.101D-03 0.106D-01
 Coeff:      0.169D-01-0.758D-02-0.513D-01 0.930D-02 0.140D+00 0.188D+00
 Coeff:     -0.382D+00-0.110D+01 0.647D+00 0.153D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.21D-08 MaxDP=3.07D-06 DE=-6.73D-11 OVMax= 8.24D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.28D-08    CP:  1.00D+00  1.07D+00  9.95D-01  1.00D+00  9.98D-01
                    CP:  1.52D+00  1.49D+00  3.00D+00  3.00D+00  2.39D+00
                    CP:  1.29D+00  1.10D+00  2.99D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00
 E= -3057.95905051314     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 5.35D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -3057.95905051315     IErMin=17 ErrMin= 5.35D-08
 ErrMax= 5.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 4.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-04 0.307D-03-0.859D-03-0.269D-02-0.352D-02 0.703D-02
 Coeff-Com:  0.349D-01 0.337D-01-0.655D-01-0.561D-01 0.930D-01 0.303D+00
 Coeff-Com:  0.273D+00-0.838D+00-0.455D+00 0.621D+00 0.106D+01
 Coeff:     -0.112D-04 0.307D-03-0.859D-03-0.269D-02-0.352D-02 0.703D-02
 Coeff:      0.349D-01 0.337D-01-0.655D-01-0.561D-01 0.930D-01 0.303D+00
 Coeff:      0.273D+00-0.838D+00-0.455D+00 0.621D+00 0.106D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.70D-08 MaxDP=1.69D-06 DE= 1.64D-11 OVMax= 4.06D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.10D-09    CP:  1.00D+00  1.07D+00  9.95D-01  1.00D+00  9.97D-01
                    CP:  1.52D+00  1.50D+00  3.00D+00  3.00D+00  2.40D+00
                    CP:  1.30D+00  1.12D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.75D+00  1.58D+00
 E= -3057.95905051315     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 2.72D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -3057.95905051315     IErMin=18 ErrMin= 2.72D-08
 ErrMax= 2.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-13 BMatP= 1.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.400D-05 0.652D-04-0.850D-04-0.337D-03-0.705D-03-0.130D-02
 Coeff-Com:  0.245D-02 0.838D-02 0.425D-03-0.131D-01-0.178D-01 0.892D-02
 Coeff-Com:  0.153D+00 0.115D+00-0.261D+00-0.256D+00 0.216D+00 0.105D+01
 Coeff:     -0.400D-05 0.652D-04-0.850D-04-0.337D-03-0.705D-03-0.130D-02
 Coeff:      0.245D-02 0.838D-02 0.425D-03-0.131D-01-0.178D-01 0.892D-02
 Coeff:      0.153D+00 0.115D+00-0.261D+00-0.256D+00 0.216D+00 0.105D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.34D-09 MaxDP=7.52D-07 DE=-8.19D-12 OVMax= 1.29D-06

 Error on total polarization charges =  0.01613
 SCF Done:  E(UBHandHLYP) =  -3057.95905051     A.U. after   18 cycles
            NFock= 18  Conv=0.63D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053147846708D+03 PE=-1.253219874932D+04 EE= 3.773184745967D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul 14 04:16:45 2021, MaxMem=  4294967296 cpu:     13563.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.11946744D+03


 **** Warning!!: The largest beta MO coefficient is  0.11790908D+03

 Leave Link  801 at Wed Jul 14 04:16:45 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Wed Jul 14 04:16:50 2021, MaxMem=  4294967296 cpu:        67.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 04:16:51 2021, MaxMem=  4294967296 cpu:        12.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     218
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 04:42:44 2021, MaxMem=  4294967296 cpu:     21675.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.73D+02 1.50D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.20D+01 4.50D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.13D-01 1.17D-01.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 4.02D-03 3.85D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.78D-05 3.45D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 3.23D-07 4.27D-05.
    122 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.68D-09 3.19D-06.
     41 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 2.17D-11 2.40D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 2.26D-13 2.18D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 8.81D-15 3.50D-09.
      2 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 1.38D-15 1.66D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   999 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.68 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 07:15:22 2021, MaxMem=  4294967296 cpu:    137143.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     218
 Leave Link  701 at Wed Jul 14 07:16:04 2021, MaxMem=  4294967296 cpu:       636.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 07:16:04 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 07:30:29 2021, MaxMem=  4294967296 cpu:     13220.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.60801521D-02-1.46929892D+00-4.95437954D+00
 Polarizability= 2.66065685D+02-3.90642827D+00 2.27271511D+02
                -3.75932294D+00-4.87728986D+00 2.19694461D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000008121   -0.000000383    0.000003120
      2        6          -0.000003888   -0.000010278    0.000010654
      3        6          -0.000002635   -0.000001350    0.000008169
      4        1          -0.000008773    0.000005760    0.000011648
      5        1          -0.000001531    0.000001047    0.000002335
      6        1          -0.000015637   -0.000025786    0.000023449
      7        6           0.000004140   -0.000011720    0.000001201
      8        1           0.000009961   -0.000000103   -0.000002639
      9        1           0.000004514   -0.000003337   -0.000000422
     10        1          -0.000001241   -0.000004497    0.000000488
     11        6           0.000001662    0.000000464    0.000005231
     12        8          -0.000011318    0.000004359    0.000007517
     13        7           0.000008357    0.000008838    0.000024585
     14        1          -0.000004255   -0.000013325   -0.000001584
     15        1          -0.000004433   -0.000015237   -0.000021580
     16       29          -0.000002864   -0.000004303    0.000004089
     17        1           0.000000583   -0.000001296   -0.000008338
     18        1           0.000001843    0.000007599   -0.000009785
     19        1          -0.000002255    0.000009179   -0.000007940
     20        6           0.000000118    0.000005404   -0.000008833
     21        6          -0.000001513    0.000000436   -0.000006024
     22        1          -0.000000290    0.000002511   -0.000001349
     23        6           0.000005225    0.000001856   -0.000000239
     24        1           0.000002592    0.000003748    0.000001695
     25        8          -0.000004705    0.000011054    0.000001825
     26        6           0.000006716    0.000004253   -0.000003674
     27        1           0.000000881    0.000005746   -0.000010977
     28        7          -0.000000226   -0.000003147    0.000005518
     29        6          -0.000002100   -0.000000462   -0.000019692
     30        8          -0.000004072    0.000011890    0.000004951
     31        1          -0.000005916    0.000007291    0.000000616
     32        1           0.000000736    0.000000333   -0.000003911
     33        8           0.000002251   -0.000001986   -0.000011585
     34        8           0.000009426    0.000004693    0.000017342
     35       17          -0.000003086    0.000003651   -0.000010954
     36        1           0.000000229   -0.000009095    0.000009729
     37        1           0.000003997    0.000001327   -0.000006887
     38        1           0.000005383   -0.000003166   -0.000007257
     39        1          -0.000007034   -0.000005052    0.000000025
     40        1          -0.000005157    0.000003358    0.000002214
     41        1           0.000005858   -0.000009042    0.000007527
     42        8           0.000000749   -0.000001250    0.000001441
     43        1           0.000003554    0.000015075   -0.000001534
     44        1          -0.000002551    0.000010932   -0.000004640
     45        1           0.000005939   -0.000011177   -0.000003759
     46        1           0.000002645    0.000005188   -0.000001767
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000025786 RMS     0.000007603
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 14 07:30:30 2021, MaxMem=  4294967296 cpu:         7.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000059736 RMS     0.000008851
 Search for a local minimum.
 Step number   5 out of a maximum of  276
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .88507D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.17D-06 DEPred=-3.15D-06 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 6.84D-02 DXNew= 7.1352D-01 2.0508D-01
 Trust test= 1.01D+00 RLast= 6.84D-02 DXMaxT set to 4.24D-01
 ITU=  1  1  1 -1  0
     Eigenvalues ---    0.00013   0.00062   0.00072   0.00086   0.00123
     Eigenvalues ---    0.00166   0.00177   0.00191   0.00217   0.00244
     Eigenvalues ---    0.00248   0.00285   0.00336   0.00390   0.00410
     Eigenvalues ---    0.00433   0.00482   0.00613   0.00635   0.00671
     Eigenvalues ---    0.00738   0.00808   0.00897   0.01248   0.01313
     Eigenvalues ---    0.01505   0.01761   0.01829   0.02031   0.02346
     Eigenvalues ---    0.02551   0.02861   0.03060   0.03257   0.03529
     Eigenvalues ---    0.03670   0.03820   0.03848   0.03932   0.03995
     Eigenvalues ---    0.04413   0.04478   0.04543   0.04704   0.04731
     Eigenvalues ---    0.04745   0.04779   0.04843   0.04866   0.04922
     Eigenvalues ---    0.04951   0.04970   0.05046   0.05108   0.05304
     Eigenvalues ---    0.05332   0.05452   0.05595   0.05934   0.06049
     Eigenvalues ---    0.06129   0.06382   0.06880   0.07297   0.09465
     Eigenvalues ---    0.11280   0.12641   0.12711   0.12971   0.13007
     Eigenvalues ---    0.13141   0.13580   0.14350   0.14565   0.15154
     Eigenvalues ---    0.15457   0.15665   0.15700   0.16204   0.16514
     Eigenvalues ---    0.17078   0.17594   0.18059   0.19260   0.19411
     Eigenvalues ---    0.19528   0.20277   0.20988   0.22417   0.24275
     Eigenvalues ---    0.24315   0.27619   0.27932   0.30304   0.30459
     Eigenvalues ---    0.31254   0.31636   0.31699   0.32605   0.34131
     Eigenvalues ---    0.34272   0.34813   0.34969   0.35036   0.35089
     Eigenvalues ---    0.35194   0.35310   0.35390   0.35457   0.35571
     Eigenvalues ---    0.35580   0.36118   0.36150   0.36222   0.36279
     Eigenvalues ---    0.36759   0.37161   0.41340   0.42271   0.45992
     Eigenvalues ---    0.47279   0.49387   0.49647   0.53136   0.54936
     Eigenvalues ---    0.55921   0.57230   0.57586   0.57863   0.80201
     Eigenvalues ---    0.80342   1.01327
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2    1
 RFO step:  Lambda=-9.62601856D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -5.29D-05 SmlDif=  1.00D-05
 RMS Error=  0.5318669937D-04 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.75321    0.24020    0.00636    0.00616   -0.00594
 Iteration  1 RMS(Cart)=  0.00223527 RMS(Int)=  0.00000262
 Iteration  2 RMS(Cart)=  0.00000368 RMS(Int)=  0.00000110
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000110
 ITry= 1 IFail=0 DXMaxC= 1.36D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92641  -0.00001  -0.00002  -0.00001  -0.00003   2.92637
    R2        2.86586  -0.00004  -0.00009  -0.00002  -0.00011   2.86575
    R3        2.77913   0.00000  -0.00001  -0.00002  -0.00003   2.77910
    R4        2.05389   0.00000  -0.00002   0.00001  -0.00001   2.05388
    R5        2.88119   0.00000  -0.00004   0.00000  -0.00005   2.88115
    R6        2.88472   0.00001  -0.00004   0.00000  -0.00004   2.88467
    R7        2.05332   0.00000  -0.00002   0.00001  -0.00002   2.05330
    R8        2.04928   0.00000   0.00002   0.00000   0.00002   2.04930
    R9        2.04899   0.00000  -0.00001   0.00000   0.00000   2.04899
   R10        2.05647  -0.00001   0.00000  -0.00001  -0.00001   2.05646
   R11        2.04971   0.00000   0.00002   0.00001   0.00003   2.04974
   R12        2.05395   0.00000   0.00000   0.00000   0.00000   2.05395
   R13        2.04988   0.00000   0.00000   0.00000   0.00000   2.04988
   R14        2.29471   0.00000   0.00001   0.00000   0.00001   2.29472
   R15        2.45951  -0.00001  -0.00001  -0.00001  -0.00001   2.45950
   R16        3.81957  -0.00001  -0.00001   0.00006   0.00005   3.81962
   R17        1.91085  -0.00001   0.00003   0.00000   0.00003   1.91088
   R18        1.90596   0.00002   0.00005   0.00001   0.00006   1.90602
   R19        3.86673   0.00001   0.00026  -0.00009   0.00017   3.86690
   R20        4.03324   0.00000  -0.00039  -0.00147  -0.00186   4.03138
   R21        4.81794   0.00000   0.00327  -0.00201   0.00126   4.81920
   R22        3.84285  -0.00001  -0.00004   0.00002  -0.00002   3.84284
   R23        3.84618   0.00000   0.00000  -0.00002  -0.00002   3.84616
   R24        4.81038  -0.00001  -0.00321   0.00118  -0.00203   4.80835
   R25        2.05572   0.00000   0.00000   0.00000   0.00000   2.05571
   R26        2.05251   0.00000   0.00000   0.00000   0.00000   2.05251
   R27        2.04727   0.00000   0.00001  -0.00001   0.00000   2.04727
   R28        2.88157   0.00000   0.00000   0.00000   0.00000   2.88157
   R29        2.05100   0.00000   0.00000   0.00000   0.00000   2.05101
   R30        2.88321  -0.00001   0.00001  -0.00002  -0.00002   2.88319
   R31        2.91353  -0.00001   0.00001  -0.00001   0.00000   2.91353
   R32        2.05256   0.00000  -0.00001   0.00000   0.00000   2.05255
   R33        2.05373   0.00000   0.00000  -0.00001   0.00000   2.05372
   R34        2.04982   0.00000   0.00000   0.00000   0.00000   2.04982
   R35        2.45396   0.00000   0.00002   0.00000   0.00001   2.45397
   R36        1.81650   0.00000   0.00000   0.00000   0.00000   1.81651
   R37        2.78187   0.00000  -0.00001   0.00001   0.00000   2.78187
   R38        2.85864  -0.00001  -0.00003   0.00001  -0.00002   2.85862
   R39        2.05398   0.00001  -0.00001   0.00000   0.00000   2.05397
   R40        1.90672   0.00000   0.00000   0.00000   0.00000   1.90673
   R41        1.91387   0.00001   0.00000   0.00000   0.00000   1.91387
   R42        2.29730  -0.00001  -0.00001   0.00000  -0.00001   2.29729
   R43        1.81885  -0.00001   0.00000   0.00000   0.00000   1.81885
   R44        1.79999   0.00000   0.00000   0.00000   0.00000   1.79999
   R45        3.94187   0.00000  -0.00039   0.00111   0.00072   3.94259
   R46        1.80226   0.00000   0.00000   0.00001   0.00000   1.80226
   R47        1.80260   0.00000   0.00000   0.00000   0.00000   1.80261
   R48        4.36875  -0.00001   0.00005   0.00001   0.00006   4.36881
   R49        1.80888   0.00002   0.00002  -0.00001   0.00002   1.80889
    A1        1.95934  -0.00002   0.00006  -0.00010  -0.00003   1.95930
    A2        1.93572   0.00001  -0.00004  -0.00012  -0.00016   1.93555
    A3        1.89750   0.00001  -0.00005   0.00009   0.00003   1.89753
    A4        1.85748   0.00001   0.00009  -0.00003   0.00006   1.85754
    A5        1.88527  -0.00001  -0.00010   0.00008  -0.00002   1.88525
    A6        1.92797   0.00000   0.00004   0.00008   0.00012   1.92809
    A7        1.98116  -0.00002  -0.00002   0.00011   0.00010   1.98126
    A8        1.91258   0.00000  -0.00014   0.00003  -0.00012   1.91247
    A9        1.85637   0.00001  -0.00006  -0.00009  -0.00015   1.85622
   A10        1.91757   0.00002   0.00026   0.00002   0.00028   1.91785
   A11        1.88878  -0.00001  -0.00013  -0.00006  -0.00019   1.88859
   A12        1.90518   0.00000   0.00009  -0.00002   0.00006   1.90524
   A13        1.97039  -0.00001  -0.00021  -0.00002  -0.00023   1.97016
   A14        1.90239   0.00000   0.00009  -0.00004   0.00005   1.90244
   A15        1.94998   0.00001   0.00006   0.00009   0.00015   1.95013
   A16        1.86977   0.00000   0.00011   0.00002   0.00013   1.86991
   A17        1.89964  -0.00001  -0.00007  -0.00005  -0.00013   1.89951
   A18        1.86715   0.00000   0.00004   0.00000   0.00004   1.86718
   A19        1.97389   0.00001  -0.00015   0.00003  -0.00011   1.97377
   A20        1.93252   0.00001  -0.00004   0.00005   0.00001   1.93253
   A21        1.91062  -0.00001   0.00013  -0.00004   0.00009   1.91071
   A22        1.88761  -0.00001  -0.00007  -0.00001  -0.00008   1.88753
   A23        1.87095   0.00000   0.00011  -0.00004   0.00007   1.87102
   A24        1.88527   0.00000   0.00003   0.00001   0.00003   1.88530
   A25        2.12288   0.00001   0.00004  -0.00002   0.00002   2.12290
   A26        2.09206  -0.00006  -0.00012  -0.00002  -0.00014   2.09192
   A27        2.06825   0.00005   0.00008   0.00004   0.00012   2.06836
   A28        2.00260  -0.00001  -0.00005  -0.00009  -0.00014   2.00246
   A29        1.95593   0.00001   0.00000   0.00001   0.00001   1.95594
   A30        1.92250   0.00001   0.00004   0.00007   0.00012   1.92262
   A31        1.93946  -0.00001  -0.00021  -0.00004  -0.00025   1.93921
   A32        1.87512   0.00000  -0.00006   0.00007   0.00001   1.87513
   A33        1.91176   0.00000  -0.00005   0.00004  -0.00002   1.91175
   A34        1.85528   0.00000   0.00030  -0.00016   0.00014   1.85542
   A35        2.47675   0.00000   0.00034   0.00029   0.00064   2.47738
   A36        1.86921  -0.00001  -0.00100   0.00039  -0.00061   1.86859
   A37        1.41252   0.00000   0.00002   0.00003   0.00006   1.41258
   A38        1.68124   0.00000  -0.00001   0.00004   0.00004   1.68127
   A39        1.38406   0.00000   0.00078  -0.00073   0.00005   1.38410
   A40        1.75042   0.00000   0.00029  -0.00017   0.00013   1.75054
   A41        1.41298   0.00000   0.00118  -0.00066   0.00052   1.41350
   A42        1.40660   0.00000   0.00000   0.00000   0.00000   1.40659
   A43        1.58936   0.00000  -0.00025   0.00072   0.00047   1.58984
   A44        1.53775   0.00000   0.00004   0.00011   0.00014   1.53789
   A45        1.89110   0.00000   0.00000  -0.00001   0.00000   1.89110
   A46        1.94073   0.00000  -0.00001   0.00001  -0.00001   1.94073
   A47        1.88253   0.00000   0.00000   0.00000   0.00000   1.88253
   A48        1.95322   0.00000  -0.00001   0.00002   0.00000   1.95322
   A49        1.88522   0.00000   0.00000   0.00000   0.00000   1.88522
   A50        1.90887   0.00000   0.00003  -0.00002   0.00001   1.90888
   A51        1.86785   0.00000   0.00001  -0.00001   0.00000   1.86785
   A52        1.88587   0.00000   0.00001  -0.00002   0.00000   1.88587
   A53        1.81017   0.00000   0.00005  -0.00001   0.00004   1.81021
   A54        1.94857   0.00001   0.00002   0.00001   0.00002   1.94859
   A55        1.97053   0.00000  -0.00005   0.00003  -0.00001   1.97052
   A56        1.97047  -0.00001  -0.00003   0.00000  -0.00004   1.97044
   A57        1.94283   0.00000  -0.00004   0.00004   0.00000   1.94283
   A58        1.96798  -0.00001  -0.00001  -0.00003  -0.00004   1.96794
   A59        1.91542   0.00000   0.00003  -0.00001   0.00002   1.91544
   A60        1.88594   0.00000  -0.00002   0.00002   0.00000   1.88594
   A61        1.87866   0.00000   0.00000   0.00000   0.00000   1.87866
   A62        1.86944   0.00000   0.00004  -0.00002   0.00002   1.86946
   A63        1.92805   0.00000   0.00001  -0.00001   0.00000   1.92805
   A64        1.97239   0.00001   0.00005   0.00000   0.00005   1.97244
   A65        2.02559  -0.00001  -0.00012   0.00005  -0.00007   2.02552
   A66        1.89688   0.00000   0.00008  -0.00005   0.00003   1.89691
   A67        1.86798   0.00000   0.00001  -0.00002  -0.00001   1.86797
   A68        1.86967   0.00000  -0.00004   0.00001  -0.00003   1.86964
   A69        1.81966   0.00001   0.00001   0.00001   0.00003   1.81968
   A70        1.93245   0.00000  -0.00009   0.00003  -0.00006   1.93239
   A71        1.91494   0.00000  -0.00010   0.00010  -0.00001   1.91493
   A72        1.89532   0.00000   0.00012  -0.00008   0.00005   1.89537
   A73        1.92330   0.00001   0.00008  -0.00003   0.00005   1.92335
   A74        1.93322   0.00000  -0.00006   0.00001  -0.00005   1.93317
   A75        1.86315   0.00000   0.00006  -0.00004   0.00002   1.86317
   A76        2.01754   0.00000  -0.00004   0.00003  -0.00001   2.01753
   A77        2.13065   0.00000   0.00002  -0.00002   0.00000   2.13064
   A78        2.13427   0.00000   0.00002  -0.00001   0.00001   2.13428
   A79        1.98117   0.00000  -0.00011   0.00006  -0.00005   1.98112
   A80        1.66712  -0.00001  -0.00008   0.00032   0.00024   1.66736
   A81        2.34441   0.00000  -0.00024  -0.00014  -0.00037   2.34404
   A82        1.46730   0.00000   0.00001   0.00001   0.00003   1.46733
   A83        1.86701   0.00001   0.00001  -0.00002  -0.00001   1.86700
   A84        1.60342  -0.00001  -0.00002  -0.00039  -0.00041   1.60302
   A85        2.31618   0.00000   0.00028   0.00018   0.00045   2.31663
   A86        1.03582   0.00001   0.00016   0.00002   0.00019   1.03601
   A87        1.89316   0.00000  -0.00223   0.00221  -0.00003   1.89313
   A88        2.36903   0.00000   0.00194  -0.00154   0.00041   2.36943
   A89        2.29158   0.00000  -0.00057  -0.00052  -0.00109   2.29049
   A90        1.99091   0.00000   0.00101  -0.00047   0.00054   1.99145
   A91        1.84121   0.00000  -0.00002  -0.00004  -0.00007   1.84114
   A92        2.55083  -0.00003  -0.00010   0.00001  -0.00009   2.55075
   A93        1.97515  -0.00003  -0.00010  -0.00004  -0.00013   1.97502
   A94        2.52423   0.00000   0.00029  -0.00030  -0.00001   2.52423
   A95        3.16293   0.00000   0.00032  -0.00014   0.00018   3.16312
   A96        3.09376   0.00000   0.00002   0.00007   0.00009   3.09385
   A97        2.96607   0.00000   0.00055  -0.00002   0.00053   2.96660
   A98        3.32860   0.00000  -0.00123   0.00057  -0.00067   3.32793
    D1        0.83811  -0.00004  -0.00254  -0.00073  -0.00327   0.83485
    D2        2.98908  -0.00002  -0.00231  -0.00060  -0.00292   2.98616
    D3       -1.23686  -0.00002  -0.00232  -0.00067  -0.00299  -1.23985
    D4        2.91352  -0.00003  -0.00240  -0.00092  -0.00332   2.91020
    D5       -1.21870  -0.00002  -0.00218  -0.00079  -0.00297  -1.22167
    D6        0.83854  -0.00002  -0.00219  -0.00085  -0.00304   0.83550
    D7       -1.24660  -0.00002  -0.00241  -0.00083  -0.00325  -1.24985
    D8        0.90436   0.00000  -0.00219  -0.00071  -0.00290   0.90147
    D9        2.96161   0.00000  -0.00220  -0.00077  -0.00297   2.95864
   D10        1.72505  -0.00001   0.00005  -0.00079  -0.00074   1.72431
   D11       -1.41492   0.00000   0.00002  -0.00072  -0.00070  -1.41562
   D12       -0.39576  -0.00001   0.00001  -0.00057  -0.00056  -0.39632
   D13        2.74746  -0.00001  -0.00003  -0.00050  -0.00052   2.74693
   D14       -2.46628  -0.00001  -0.00004  -0.00069  -0.00073  -2.46701
   D15        0.67693  -0.00001  -0.00008  -0.00062  -0.00070   0.67624
   D16        0.41718   0.00002  -0.00008   0.00053   0.00045   0.41762
   D17        2.50371   0.00002  -0.00012   0.00067   0.00055   2.50426
   D18       -1.72814   0.00002   0.00015   0.00050   0.00065  -1.72749
   D19        2.55297   0.00000   0.00003   0.00032   0.00035   2.55333
   D20       -1.64368   0.00000  -0.00001   0.00047   0.00045  -1.64323
   D21        0.40766   0.00000   0.00026   0.00029   0.00055   0.40821
   D22       -1.68793   0.00000  -0.00001   0.00044   0.00043  -1.68750
   D23        0.39860   0.00000  -0.00006   0.00059   0.00053   0.39914
   D24        2.44994   0.00000   0.00022   0.00041   0.00063   2.45057
   D25       -1.12016   0.00000  -0.00115   0.00007  -0.00108  -1.12124
   D26        3.08752   0.00000  -0.00123   0.00009  -0.00114   3.08637
   D27        1.02781  -0.00001  -0.00136   0.00006  -0.00131   1.02650
   D28        3.01479  -0.00001  -0.00115  -0.00006  -0.00121   3.01358
   D29        0.93928   0.00000  -0.00122  -0.00005  -0.00127   0.93801
   D30       -1.12043  -0.00002  -0.00136  -0.00008  -0.00144  -1.12187
   D31        0.93612  -0.00001  -0.00133  -0.00001  -0.00134   0.93478
   D32       -1.13939   0.00000  -0.00140   0.00000  -0.00140  -1.14079
   D33        3.08408  -0.00002  -0.00154  -0.00003  -0.00156   3.08252
   D34        0.99182   0.00001  -0.00148  -0.00029  -0.00177   0.99005
   D35       -1.12990   0.00001  -0.00126  -0.00033  -0.00159  -1.13149
   D36        3.07664   0.00001  -0.00135  -0.00035  -0.00169   3.07495
   D37       -3.10331   0.00000  -0.00142  -0.00011  -0.00153  -3.10485
   D38        1.05815   0.00000  -0.00120  -0.00016  -0.00135   1.05679
   D39       -1.01849   0.00000  -0.00129  -0.00017  -0.00146  -1.01995
   D40       -1.03472   0.00000  -0.00138  -0.00018  -0.00156  -1.03628
   D41        3.12674  -0.00001  -0.00115  -0.00023  -0.00138   3.12536
   D42        1.05010   0.00000  -0.00124  -0.00024  -0.00148   1.04862
   D43        0.16927   0.00000  -0.00035   0.00054   0.00019   0.16946
   D44       -2.97392   0.00000  -0.00031   0.00047   0.00015  -2.97377
   D45       -0.03772   0.00000   0.00046  -0.00014   0.00032  -0.03740
   D46        3.10544   0.00000   0.00042  -0.00007   0.00036   3.10580
   D47        0.07125   0.00000   0.00039  -0.00026   0.00013   0.07139
   D48        3.02584   0.00001   0.00163  -0.00083   0.00080   3.02664
   D49        1.50985   0.00000   0.00149  -0.00084   0.00065   1.51051
   D50       -2.92692   0.00001   0.00210  -0.00093   0.00117  -2.92575
   D51        1.27509   0.00001   0.00201  -0.00097   0.00104   1.27613
   D52       -0.74809   0.00001   0.00187  -0.00094   0.00093  -0.74716
   D53       -2.32840   0.00001   0.00010   0.00078   0.00087  -2.32753
   D54        1.84070   0.00000   0.00008   0.00063   0.00071   1.84141
   D55       -0.16751  -0.00001  -0.00022   0.00076   0.00055  -0.16696
   D56        1.68691  -0.00001   0.00147  -0.00100   0.00047   1.68738
   D57       -2.46131   0.00000   0.00145  -0.00090   0.00056  -2.46075
   D58       -0.41587   0.00000   0.00151  -0.00090   0.00062  -0.41525
   D59       -0.28435   0.00000  -0.00033  -0.00006  -0.00038  -0.28473
   D60        3.03276   0.00000  -0.00088  -0.00004  -0.00091   3.03185
   D61       -1.68942   0.00000  -0.00096   0.00061  -0.00035  -1.68977
   D62       -2.45488   0.00000  -0.00014  -0.00007  -0.00021  -2.45509
   D63        0.86223   0.00000  -0.00069  -0.00005  -0.00074   0.86149
   D64        2.42324   0.00000  -0.00077   0.00059  -0.00018   2.42306
   D65        1.80744   0.00000  -0.00021  -0.00009  -0.00029   1.80715
   D66       -1.15863   0.00000  -0.00076  -0.00007  -0.00083  -1.15945
   D67        0.40238   0.00000  -0.00084   0.00057  -0.00026   0.40211
   D68        2.79438   0.00000  -0.00173   0.00039  -0.00135   2.79304
   D69        0.56363   0.00000  -0.00108   0.00016  -0.00092   0.56271
   D70       -1.44472   0.00000  -0.00134   0.00026  -0.00108  -1.44580
   D71        1.11083   0.00000   0.00054  -0.00106  -0.00052   1.11031
   D72       -3.07299   0.00000   0.00031  -0.00081  -0.00051  -3.07349
   D73       -0.48288   0.00001   0.00055  -0.00063  -0.00009  -0.48297
   D74        0.37074   0.00000  -0.00112   0.00070  -0.00042   0.37032
   D75        2.59870   0.00000  -0.00068  -0.00100  -0.00168   2.59702
   D76       -1.27135  -0.00001  -0.00182   0.00059  -0.00122  -1.27256
   D77       -2.95420   0.00000   0.00154  -0.00066   0.00088  -2.95332
   D78        1.20230   0.00000   0.00157  -0.00071   0.00086   1.20316
   D79       -0.82811   0.00000   0.00149  -0.00067   0.00082  -0.82729
   D80        0.38100   0.00000   0.00031  -0.00011   0.00020   0.38120
   D81       -1.74568   0.00000   0.00034  -0.00016   0.00018  -1.74550
   D82        2.50710   0.00000   0.00026  -0.00012   0.00014   2.50724
   D83        1.91522   0.00000   0.00039  -0.00012   0.00027   1.91549
   D84       -0.21147   0.00000   0.00042  -0.00017   0.00025  -0.21122
   D85       -2.24187   0.00000   0.00034  -0.00013   0.00020  -2.24167
   D86        3.02591   0.00000  -0.00101   0.00028  -0.00073   3.02518
   D87       -0.28311   0.00000  -0.00048   0.00026  -0.00021  -0.28332
   D88       -1.87821   0.00000  -0.00022  -0.00045  -0.00067  -1.87888
   D89       -1.61176   0.00000   0.00077  -0.00056   0.00021  -1.61155
   D90        3.13105   0.00000   0.00355  -0.00414  -0.00059   3.13046
   D91        0.66265   0.00000   0.00264  -0.00216   0.00049   0.66314
   D92       -0.17371   0.00000   0.00049  -0.00032   0.00018  -0.17354
   D93       -1.71409   0.00000   0.00328  -0.00390  -0.00062  -1.71471
   D94        2.10070   0.00000   0.00237  -0.00192   0.00045   2.10115
   D95        1.57602   0.00000   0.00082  -0.00059   0.00022   1.57624
   D96        0.03564   0.00000   0.00360  -0.00418  -0.00058   0.03506
   D97       -2.43275   0.00000   0.00269  -0.00219   0.00050  -2.43225
   D98        2.98187   0.00000   0.00083  -0.00062   0.00021   2.98208
   D99        1.44150   0.00000   0.00361  -0.00421  -0.00059   1.44090
   D100      -1.02690   0.00000   0.00270  -0.00222   0.00048  -1.02642
   D101      -1.07360   0.00000   0.00030  -0.00039  -0.00009  -1.07369
   D102      -3.13385   0.00000   0.00027  -0.00036  -0.00010  -3.13395
   D103       0.90708   0.00000   0.00034  -0.00040  -0.00006   0.90703
   D104       3.09196   0.00000   0.00031  -0.00040  -0.00008   3.09188
   D105       1.03171   0.00000   0.00028  -0.00037  -0.00009   1.03162
   D106      -1.21054   0.00000   0.00036  -0.00040  -0.00005  -1.21059
   D107       1.00360   0.00000   0.00031  -0.00040  -0.00009   1.00352
   D108      -1.05665   0.00000   0.00028  -0.00037  -0.00009  -1.05674
   D109       2.98429   0.00000   0.00035  -0.00040  -0.00005   2.98424
   D110      -3.08848   0.00000   0.00041  -0.00047  -0.00006  -3.08854
   D111       1.07181   0.00000   0.00047  -0.00050  -0.00004   1.07178
   D112      -1.01057   0.00000   0.00040  -0.00045  -0.00005  -1.01062
   D113      -1.03906   0.00000   0.00044  -0.00049  -0.00005  -1.03911
   D114       3.12123   0.00000   0.00050  -0.00052  -0.00003   3.12120
   D115       1.03885   0.00000   0.00043  -0.00047  -0.00004   1.03881
   D116       1.20322   0.00000   0.00036  -0.00044  -0.00008   1.20314
   D117      -0.91967   0.00000   0.00042  -0.00047  -0.00006  -0.91973
   D118      -3.00206   0.00000   0.00035  -0.00042  -0.00007  -3.00213
   D119      -0.75387   0.00000   0.00062  -0.00046   0.00017  -0.75370
   D120      -2.92122   0.00000   0.00067  -0.00047   0.00020  -2.92102
   D121       1.31906   0.00000   0.00066  -0.00048   0.00018   1.31925
   D122      -2.76937   0.00000   0.00060  -0.00045   0.00015  -2.76921
   D123       1.34647   0.00000   0.00065  -0.00046   0.00019   1.34665
   D124      -0.69644   0.00000   0.00064  -0.00047   0.00017  -0.69627
   D125       1.28299   0.00000   0.00065  -0.00049   0.00016   1.28315
   D126      -0.88436   0.00000   0.00069  -0.00050   0.00020  -0.88416
   D127      -2.92727   0.00000   0.00069  -0.00051   0.00018  -2.92708
   D128      -3.09083   0.00000  -0.00006  -0.00001  -0.00007  -3.09090
   D129       0.01073   0.00000  -0.00002  -0.00008  -0.00010   0.01063
   D130      -2.65670   0.00000  -0.00003  -0.00007  -0.00010  -2.65680
   D131      -0.53493   0.00000  -0.00016   0.00005  -0.00011  -0.53504
   D132       1.52279   0.00000  -0.00008   0.00000  -0.00009   1.52270
   D133      -0.40540   0.00000  -0.00014  -0.00002  -0.00016  -0.40557
   D134       1.71637  -0.00001  -0.00027   0.00010  -0.00018   1.71619
   D135      -2.50910   0.00000  -0.00020   0.00004  -0.00015  -2.50925
   D136       1.53784   0.00000  -0.00014  -0.00002  -0.00015   1.53769
   D137      -2.62357   0.00000  -0.00027   0.00011  -0.00017  -2.62373
   D138      -0.56585   0.00000  -0.00019   0.00005  -0.00014  -0.56599
   D139      -0.76417   0.00000  -0.00026   0.00022  -0.00003  -0.76420
   D140       2.41754   0.00001  -0.00029   0.00029   0.00000   2.41754
   D141      -2.98450   0.00000  -0.00025   0.00021  -0.00004  -2.98454
   D142       0.19722   0.00000  -0.00028   0.00027  -0.00001   0.19721
   D143       1.32121   0.00000  -0.00021   0.00020  -0.00001   1.32120
   D144      -1.78026   0.00000  -0.00024   0.00026   0.00002  -1.78024
   D145       0.07977   0.00000  -0.00180   0.00159  -0.00021   0.07955
   D146       2.20540   0.00000  -0.00187   0.00159  -0.00028   2.20511
   D147      -1.98372   0.00001  -0.00177   0.00153  -0.00024  -1.98396
   D148      -2.97820   0.00000   0.00052  -0.00031   0.00022  -2.97798
   D149       0.12069   0.00000   0.00056  -0.00037   0.00018   0.12087
   D150      -0.76172   0.00000   0.00015  -0.00007   0.00009  -0.76163
   D151       3.08206   0.00000   0.00047  -0.00008   0.00039   3.08245
   D152       0.70821   0.00000   0.00016  -0.00008   0.00008   0.70830
   D153       0.55620  -0.00001   0.00100  -0.00117  -0.00016   0.55604
   D154      -1.10809   0.00001   0.00108  -0.00153  -0.00045  -1.10853
   D155      -3.12069   0.00000   0.00095  -0.00117  -0.00023  -3.12091
         Item               Value     Threshold  Converged?
 Maximum Force            0.000060     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.013644     0.001800     NO 
 RMS     Displacement     0.002236     0.001200     NO 
 Predicted change in Energy=-4.130565D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 07:30:30 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.849947   -0.253419   -0.785218
      2          6           0        3.604879    0.839188    0.011246
      3          6           0        4.804545    0.306947    0.787157
      4          1           0        4.525601   -0.393979    1.566202
      5          1           0        5.309284    1.136533    1.269529
      6          1           0        5.530556   -0.168339    0.130454
      7          6           0        4.051098    1.947984   -0.938319
      8          1           0        3.229738    2.390022   -1.491939
      9          1           0        4.778152    1.572368   -1.653631
     10          1           0        4.519990    2.744021   -0.369855
     11          6           0        2.567453   -1.484360    0.054261
     12          8           0        1.485492   -1.665611    0.574899
     13          7           0        1.545267    0.242355   -1.248681
     14          1           0        1.526069    1.250748   -1.321428
     15          1           0        1.336262   -0.130609   -2.162207
     16         29           0        0.038209   -0.383410   -0.014000
     17          1           0       -3.863965    1.486709   -1.391872
     18          1           0       -4.951613    1.999262    0.766066
     19          1           0       -5.476023    0.326121    0.907366
     20          6           0       -5.199279    1.102971    0.204793
     21          6           0       -4.040875    0.674916   -0.689675
     22          1           0       -4.621347   -1.411589   -0.837774
     23          6           0       -4.381842   -0.577702   -1.491244
     24          1           0       -3.575315   -0.887297   -2.150609
     25          8           0       -3.567413   -1.024953    1.634470
     26          6           0       -2.706566    0.554160    0.073281
     27          1           0       -6.066076    1.323987   -0.409854
     28          7           0       -1.530196    0.639100   -0.807642
     29          6           0       -2.536137   -0.686770    0.921432
     30          8           0       -1.489372   -1.303254    0.967239
     31          1           0       -3.364452   -1.792730    2.176073
     32          1           0       -5.249199   -0.389025   -2.114706
     33          8           0        0.337624    2.948977   -0.816798
     34          8           0       -0.153379   -2.171108   -1.814486
     35         17           0        0.335165    1.326278    1.891316
     36          1           0       -0.738813   -2.248916   -2.563342
     37          1           0        0.404240    2.829084    0.135875
     38          1           0        0.407941    3.883889   -0.984953
     39          1           0       -0.029447   -3.061131   -1.494456
     40          1           0        2.892517    1.245347    0.724118
     41          1           0        3.463445   -0.556054   -1.629796
     42          8           0        3.499030   -2.375909    0.230981
     43          1           0        4.308562   -2.172504   -0.237596
     44          1           0       -2.635346    1.374906    0.782288
     45          1           0       -1.750856    0.269385   -1.720162
     46          1           0       -1.251833    1.603433   -0.942894
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548569   0.000000
     3  C    2.570375   1.524637   0.000000
     4  H    2.890804   2.187766   1.084444   0.000000
     5  H    3.493177   2.139319   1.084277   1.744890   0.000000
     6  H    2.833965   2.176592   1.088232   1.766981   1.746180
     7  C    2.512445   1.526504   2.497590   3.461586   2.667598
     8  H    2.762513   2.192118   3.466050   4.333838   3.677152
     9  H    2.793853   2.164702   2.749443   3.781220   3.002818
    10  H    3.456330   2.147336   2.712744   3.687193   2.427876
    11  C    1.516490   2.544991   2.958124   2.703561   3.982912
    12  O    2.388711   3.329193   3.866801   3.441219   4.791232
    13  N    1.470639   2.487092   3.843397   4.148599   4.616141
    14  H    2.074293   2.503368   4.010648   4.476687   4.586809
    15  H    2.049981   3.288013   4.573751   4.913480   5.400681
    16  Cu   2.918484   3.770481   4.882255   4.757503   5.633995
    17  H    6.962233   7.627035   9.015713   9.092415   9.557938
    18  H    8.267127   8.667704   9.901869   9.807416  10.309403
    19  H    8.516013   9.139423  10.281289  10.049133  10.821773
    20  C    8.222527   8.810236  10.052329   9.933156  10.562419
    21  C    6.953730   7.679573   8.975405   8.922782   9.564363
    22  H    7.560711   8.570743   9.718087   9.512165  10.466665
    23  C    7.273404   8.249410   9.505968   9.419356  10.221467
    24  H    6.599249   7.694775   8.959841   8.926527   9.732899
    25  O    6.901642   7.586281   8.519483   8.117861   9.143356
    26  C    5.680144   6.318183   7.549008   7.445268   8.125516
    27  H    9.062261   9.692251  10.983516  10.910537  11.500186
    28  N    4.470207   5.203808   6.540846   6.585975   7.165233
    29  C    5.666599   6.392892   7.408854   7.097154   8.062024
    30  O    4.796139   5.608510   6.499121   6.112728   7.229499
    31  H    7.053898   7.757903   8.548114   8.036254   9.199788
    32  H    8.208660   9.188193  10.487276  10.444895  11.192048
    33  O    4.070393   3.976408   5.431977   5.864571   5.688155
    34  O    3.709028   5.149726   6.122933   6.039875   7.091708
    35  Cl   3.997925   3.803019   4.715248   4.541447   5.016422
    36  H    4.474699   5.918830   6.963268   6.943197   7.920331
    37  H    4.041252   3.770850   5.113515   5.423982   5.311248
    38  H    4.808389   4.525818   5.938436   6.462482   6.054239
    39  H    4.083770   5.539672   6.318006   6.101622   7.332261
    40  H    2.127488   1.086560   2.130826   2.462409   2.479934
    41  H    1.086867   2.158639   2.895684   3.371773   3.831196
    42  O    2.441092   3.224335   3.035031   2.600905   4.085688
    43  H    2.471909   3.102802   2.728332   2.542430   3.771286
    44  H    5.932702   6.310461   7.516153   7.417725   7.963126
    45  H    4.723858   5.657416   7.018643   7.115768   7.715943
    46  H    4.505259   5.008204   6.430682   6.607871   6.939817
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.794619   0.000000
     8  H    3.804094   1.084677   0.000000
     9  H    2.603676   1.086906   1.758490   0.000000
    10  H    3.123043   1.084751   1.746178   1.757128   0.000000
    11  C    3.243100   3.868773   4.223765   4.140975   4.676695
    12  O    4.336115   4.682973   4.874667   5.127617   5.435586
    13  N    4.237122   3.047078   2.740272   3.519156   3.984927
    14  H    4.489731   2.647392   2.056577   3.284789   3.478350
    15  H    4.780148   3.631637   3.223056   3.873678   4.648887
    16  Cu   5.498454   4.732130   4.479073   5.383356   5.476661
    17  H    9.659901   7.941456   7.151686   8.646505   8.539090
    18  H   10.722797   9.162771   8.496222  10.035213   9.568503
    19  H   11.045038   9.838853   9.263186  10.642365  10.363291
    20  C   10.805143   9.358966   8.693891  10.159882   9.873573
    21  C    9.643443   8.195277   7.513124   8.916831   8.813166
    22  H   10.273474   9.300976   8.747555   9.895464  10.052466
    23  C   10.052518   8.820391   8.169672   9.410348   9.567338
    24  H    9.414725   8.226217   7.581782   8.722233   9.049393
    25  O    9.261150   8.573175   8.224218   9.338423   9.144866
    26  C    8.268945   6.973672   6.407808   7.748546   7.564057
    27  H   11.704736  10.150166   9.419103  10.918148  10.680959
    28  N    7.168417   5.734205   5.117711   6.432880   6.420833
    29  C    8.121943   7.334322   6.966802   8.076724   7.951520
    30  O    7.160142   6.700635   6.477488   7.376992   7.367542
    31  H    9.270619   8.870331   8.627461   9.606899   9.446072
    32  H   11.013290   9.661316   8.944457  10.227777  10.406610
    33  O    6.130374   3.847940   3.022014   4.723730   4.211169
    34  O    6.332534   5.950816   5.688007   6.193503   6.934394
    35  Cl   5.685649   4.711849   4.577830   5.689231   4.963431
    36  H    7.133745   6.572513   6.198149   6.772495   7.576002
    37  H    5.938324   3.902538   3.290288   4.890069   4.147577
    38  H    6.626151   4.125833   3.232834   4.988888   4.311217
    39  H    6.474737   6.484704   6.351171   6.678897   7.460690
    40  H    3.051261   2.144693   2.516924   3.052253   2.468090
    41  H    2.742581   2.663398   2.958545   2.501840   3.687037
    42  O    3.001761   4.513103   5.074946   4.558158   5.255192
    43  H    2.376007   4.187568   4.853235   4.031096   4.922846
    44  H    8.335974   6.928019   6.371953   7.805937   7.375686
    45  H    7.525646   6.090292   5.418073   6.658088   6.875366
    46  H    7.091689   5.314115   4.583083   6.071806   5.911281
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214312   0.000000
    13  N    2.392502   2.639953   0.000000
    14  H    3.233854   3.478915   1.011196   0.000000
    15  H    2.874231   3.141696   1.008621   1.628215   0.000000
    16  Cu   2.759316   2.021255   2.046276   2.567795   2.522627
    17  H    7.230608   6.513218   5.552361   5.395657   5.500136
    18  H    8.317370   7.409735   7.025339   6.846771   7.255930
    19  H    8.288735   7.248464   7.345343   7.406196   7.485861
    20  C    8.187739   7.244874   6.952852   6.897934   7.059583
    21  C    6.991846   6.133348   5.630682   5.632190   5.633013
    22  H    7.244299   6.273249   6.397774   6.716598   6.236036
    23  C    7.176581   6.314911   5.988485   6.186718   5.774669
    24  H    6.553742   5.800512   5.320710   5.593112   4.969538
    25  O    6.351747   5.202402   6.004842   6.313455   6.265832
    26  C    5.654308   4.769944   4.463507   4.510615   4.670201
    27  H    9.090656   8.181297   7.733441   7.647025   7.744753
    28  N    4.694964   4.039492   3.132156   3.158931   3.262497
    29  C    5.237820   4.153519   4.714926   5.028510   4.981327
    30  O    4.162229   3.022425   4.063034   4.566597   4.376384
    31  H    6.307509   5.109000   6.322646   6.738877   6.609088
    32  H    8.185611   7.363404   6.878475   7.015868   6.590701
    33  O    5.038388   4.954679   2.995117   2.133315   3.505888
    34  O    3.371463   2.941188   3.005052   3.843533   2.550211
    35  Cl   4.032067   3.465200   3.535367   3.427197   4.422191
    36  H    4.285766   3.890544   3.626539   4.349677   2.992335
    37  H    4.826173   4.643720   3.148032   2.423505   3.861299
    38  H    5.878907   5.864402   3.824112   2.880427   4.285313
    39  H    3.410077   2.919717   3.667854   4.587142   3.301366
    40  H    2.829430   3.236613   2.590948   2.459973   3.556130
    41  H    2.121463   3.162925   2.112371   2.667030   2.233690
    42  O    1.301509   2.162668   3.586348   4.410804   3.930176
    43  H    1.894779   2.981075   3.806525   4.542644   4.087546
    44  H    5.981182   5.125336   4.783831   4.664591   5.168201
    45  H    4.987182   4.414234   3.329783   3.443879   3.144154
    46  H    5.011559   4.525848   3.125670   2.825670   3.345424
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.541238   0.000000
    18  H    5.584260   2.470301   0.000000
    19  H    5.635521   3.038452   1.759082   0.000000
    20  C    5.448714   2.116520   1.086141   1.083370   0.000000
    21  C    4.267964   1.087836   2.168529   2.175281   1.524862
    22  H    4.842233   3.046438   3.783554   2.606841   2.782798
    23  C    4.664424   2.130695   3.472871   2.787016   2.523769
    24  H    4.228068   2.508965   4.328211   3.799511   3.485161
    25  O    4.016160   3.944000   3.437443   2.448851   3.038918
    26  C    2.901800   2.087078   2.758352   2.901308   2.555799
    27  H    6.350921   2.416636   1.755223   1.754698   1.085345
    28  N    2.033542   2.550734   4.004084   4.313786   3.834367
    29  C    2.755779   3.440714   3.615720   3.109513   3.287715
    30  O    2.035300   4.357521   4.788966   4.307184   4.487165
    31  H    4.284939   4.871803   4.345849   3.249289   3.954443
    32  H    5.689436   2.441257   3.753840   3.113808   2.758372
    33  O    3.440776   4.485788   5.602094   6.606860   5.925258
    34  O    2.544468   5.227492   6.861070   6.478825   6.344934
    35  Cl   2.577101   5.332707   5.446937   5.978158   5.790017
    36  H    3.253155   5.009372   6.846872   6.412315   6.228440
    37  H    3.236752   4.727955   5.456273   6.437197   5.863757
    38  H    4.391958   4.915408   5.944973   7.131592   6.371022
    39  H    3.060477   5.949529   7.412507   6.848899   6.852325
    40  H    3.368196   7.084188   7.880389   8.420868   8.109694
    41  H    3.791154   7.610547   9.114988   9.334318   9.008933
    42  O    4.000918   8.471550   9.531097   9.397342   9.368237
    43  H    4.635382   9.028421  10.205970  10.163275  10.065957
    44  H    3.297522   2.499795   2.398995   3.030682   2.642196
    45  H    2.556929   2.460667   4.406660   4.558946   4.036327
    46  H    2.544524   2.653006   4.094582   4.785266   4.141254
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170802   0.000000
    23  C    1.525720   1.086165   0.000000
    24  H    2.188968   1.758580   1.086783   0.000000
    25  O    2.918111   2.715189   3.260892   3.787590   0.000000
    26  C    1.541773   2.891467   2.556443   2.788945   2.381590
    27  H    2.145002   3.123097   2.760883   3.758177   3.992505
    28  N    2.513704   3.709643   3.174870   2.883741   3.589323
    29  C    2.591156   2.822812   3.039659   3.249236   1.298585
    30  O    3.628868   3.616500   3.864835   3.774275   2.200205
    31  H    3.841788   3.287602   3.995071   4.425432   0.961253
    32  H    2.150053   1.752254   1.084718   1.746840   4.158020
    33  O    4.935461   6.603512   5.930068   5.639782   6.086884
    34  O    4.947492   4.636117   4.530268   3.670258   4.986442
    35  Cl   5.122062   6.285766   6.108765   6.043917   4.563373
    36  H    4.791975   4.330447   4.148976   3.173341   5.207752
    37  H    5.008096   6.647392   6.095924   5.905621   5.733535
    38  H    5.493329   7.304621   6.565374   6.323709   6.838242
    39  H    5.540512   4.923186   5.011065   4.210614   5.143287
    40  H    7.099023   8.121390   7.819696   7.392231   6.907511
    41  H    7.662501   8.168421   7.846540   7.065770   7.765840
    42  O    8.185677   8.246980   8.264850   7.611458   7.330040
    43  H    8.833192   8.982343   8.924021   8.213823   8.176337
    44  H    2.152248   3.785942   3.468699   3.821386   2.711879
    45  H    2.543726   3.441511   2.773453   2.202691   4.028491
    46  H    2.950428   4.522725   3.854218   3.613985   4.348924
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480281   0.000000
    28  N    1.472102   4.604509   0.000000
    29  C    1.512717   4.275036   2.399905   0.000000
    30  O    2.393890   5.453897   2.631465   1.215676   0.000000
    31  H    3.219075   4.868235   4.263901   1.866381   2.284030
    32  H    3.484519   2.551121   4.073873   4.082584   4.946766
    33  O    3.974227   6.619182   2.970584   4.949606   4.960057
    34  O    4.184437   7.010611   3.287344   3.919954   3.205627
    35  Cl   3.626782   6.802299   3.352038   3.638326   3.331260
    36  H    4.322160   6.766304   3.471225   4.220701   3.731302
    37  H    3.854388   6.665442   3.070553   4.650177   4.620947
    38  H    4.680502   6.985465   3.783711   5.761321   5.858097
    39  H    4.763937   7.539663   4.051627   4.213977   3.358788
    40  H    5.679002   9.030419   4.719557   5.765613   5.074981
    41  H    6.496313   9.789514   5.200075   6.520800   5.642100
    42  O    6.864372  10.275755   5.955009   6.305010   5.155271
    43  H    7.532819  10.949349   6.505473   7.099342   5.985254
    44  H    1.086916   3.632313   2.071387   2.068746   2.918905
    45  H    2.052051   4.631437   1.008996   2.917004   3.124690
    46  H    2.061513   4.851717   1.012777   3.220276   3.486239
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.892182   0.000000
    33  O    6.719109   6.636220   0.000000
    34  O    5.136022   5.406786   5.239440   0.000000
    35  Cl   4.847315   7.083474   3.157062   5.118921   0.000000
    36  H    5.437291   4.899392   5.588132   0.953715   5.812006
    37  H    6.302905   6.883510   0.962496   5.395995   2.311876
    38  H    7.513124   7.178953   0.952513   6.137279   3.849622
    39  H    5.118973   5.896666   6.059320   0.953898   5.553896
    40  H    7.105473   8.775969   3.435732   5.233943   2.812286
    41  H    7.914176   8.727726   4.766231   3.965340   5.072233
    42  O    7.157574   9.272619   6.280663   4.191178   5.145187
    43  H    8.052650   9.902279   6.506411   4.732388   5.706280
    44  H    3.536686   4.282085   3.724692   5.047535   3.171158
    45  H    4.694321   3.581560   3.515399   2.918362   4.302474
    46  H    5.071986   4.617572   2.086327   4.026591   3.260081
                   36         37         38         39         40
    36  H    0.000000
    37  H    5.863312   0.000000
    38  H    6.435654   1.539117   0.000000
    39  H    1.518358   6.127047   6.977407   0.000000
    40  H    6.016961   3.007620   4.006987   5.657358   0.000000
    41  H    4.625609   4.892391   5.428169   4.300468   3.018595
    42  O    5.077764   6.056296   7.086494   3.987081   3.704664
    43  H    5.557961   6.356028   7.242464   4.603008   3.822536
    44  H    5.284142   3.430972   4.322005   5.626073   5.529688
    45  H    2.842010   3.826405   4.273825   3.755866   5.337408
    46  H    4.210657   2.325627   2.820832   4.853515   4.481383
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.603004   0.000000
    43  H    2.294636   0.957226   0.000000
    44  H    6.836813   7.211319   7.863978   0.000000
    45  H    5.280005   6.194017   6.699058   2.875196   0.000000
    46  H    5.231545   6.307444   6.758191   2.223193   1.622608
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.55D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.851909   -0.278522   -0.744605
      2          6           0        3.602355    0.840013    0.019449
      3          6           0        4.796659    0.333753    0.820609
      4          1           0        4.512260   -0.340402    1.621015
      5          1           0        5.298782    1.178928    1.278002
      6          1           0        5.526602   -0.163687    0.185012
      7          6           0        4.055377    1.915993   -0.964041
      8          1           0        3.237880    2.339444   -1.537551
      9          1           0        4.786803    1.516190   -1.661564
     10          1           0        4.521077    2.730554   -0.419706
     11          6           0        2.563244   -1.480353    0.134040
     12          8           0        1.477834   -1.643522    0.653476
     13          7           0        1.550554    0.201865   -1.232952
     14          1           0        1.532446    1.207241   -1.339769
     15          1           0        1.347223   -0.201598   -2.134722
     16         29           0        0.035171   -0.381327    0.012338
     17          1           0       -3.856875    1.442830   -1.453018
     18          1           0       -4.958119    2.028265    0.679332
     19          1           0       -5.484457    0.361046    0.873548
     20          6           0       -5.202706    1.113662    0.146996
     21          6           0       -4.038814    0.655239   -0.725018
     22          1           0       -4.619600   -1.434842   -0.806460
     23          6           0       -4.375368   -0.623552   -1.486102
     24          1           0       -3.564791   -0.955517   -2.129422
     25          8           0       -3.581413   -0.965508    1.658118
     26          6           0       -2.709533    0.559741    0.050197
     27          1           0       -6.065380    1.314177   -0.480349
     28          7           0       -1.527449    0.614472   -0.825455
     29          6           0       -2.545347   -0.651961    0.940777
     30          8           0       -1.499278   -1.266966    1.014113
     31          1           0       -3.382425   -1.714671    2.226594
     32          1           0       -5.238566   -0.455654   -2.121171
     33          8           0        0.341812    2.921986   -0.900369
     34          8           0       -0.145886   -2.228625   -1.728073
     35         17           0        0.320870    1.391498    1.860827
     36          1           0       -0.726521   -2.331399   -2.477655
     37          1           0        0.402201    2.834248    0.056215
     38          1           0        0.413787    3.850670   -1.099482
     39          1           0       -0.024570   -3.107404   -1.377430
     40          1           0        2.885655    1.270254    0.713600
     41          1           0        3.470661   -0.609698   -1.574515
     42          8           0        3.493113   -2.365808    0.346737
     43          1           0        4.305779   -2.178635   -0.123180
     44          1           0       -2.642389    1.403892    0.731583
     45          1           0       -1.742439    0.214294   -1.726404
     46          1           0       -1.247625    1.573587   -0.991329
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4720681      0.1663582      0.1529471
 Leave Link  202 at Wed Jul 14 07:30:30 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2648.0197321962 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3056
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.63D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     228
 GePol: Fraction of low-weight points (<1% of avg)   =       7.46%
 GePol: Cavity surface area                          =    399.764 Ang**2
 GePol: Cavity volume                                =    451.257 Ang**3
 Leave Link  301 at Wed Jul 14 07:30:30 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.61D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   665   665   666   666   667 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Wed Jul 14 07:30:33 2021, MaxMem=  4294967296 cpu:        36.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 07:30:33 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-23516.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000143    0.000034    0.000006 Ang=   0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Wed Jul 14 07:30:35 2021, MaxMem=  4294967296 cpu:        27.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28017408.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   3041.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.24D-15 for   2441   1217.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   3029.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.94D-11 for   2881   2707.
 E= -3057.95903293446    
 DIIS: error= 8.72D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.95903293446     IErMin= 1 ErrMin= 8.72D-05
 ErrMax= 8.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-05 BMatP= 5.11D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.450 Goal=   None    Shift=    0.000
 Gap=     0.451 Goal=   None    Shift=    0.000
 RMSDP=6.53D-05 MaxDP=9.74D-03              OVMax= 7.92D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.34D-05    CP:  1.00D+00
 E= -3057.95905094225     Delta-E=       -0.000018007788 Rises=F Damp=F
 DIIS: error= 1.65D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.95905094225     IErMin= 2 ErrMin= 1.65D-05
 ErrMax= 1.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 5.11D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D+00 0.111D+01
 Coeff:     -0.107D+00 0.111D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.71D-06 MaxDP=1.60D-03 DE=-1.80D-05 OVMax= 1.69D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.99D-06    CP:  1.00D+00  1.08D+00
 E= -3057.95905149030     Delta-E=       -0.000000548049 Rises=F Damp=F
 DIIS: error= 6.96D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.95905149030     IErMin= 3 ErrMin= 6.96D-06
 ErrMax= 6.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 1.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.495D-01 0.404D+00 0.645D+00
 Coeff:     -0.495D-01 0.404D+00 0.645D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.50D-06 MaxDP=3.95D-04 DE=-5.48D-07 OVMax= 5.29D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.33D-06    CP:  1.00D+00  1.09D+00  9.57D-01
 E= -3057.95905153914     Delta-E=       -0.000000048842 Rises=F Damp=F
 DIIS: error= 3.59D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.95905153914     IErMin= 4 ErrMin= 3.59D-06
 ErrMax= 3.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-08 BMatP= 3.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-03-0.509D-01 0.303D+00 0.748D+00
 Coeff:     -0.105D-03-0.509D-01 0.303D+00 0.748D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.60D-07 MaxDP=6.43D-05 DE=-4.88D-08 OVMax= 2.02D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.00D-07    CP:  1.00D+00  1.09D+00  1.04D+00  9.01D-01
 E= -3057.95905155175     Delta-E=       -0.000000012614 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.95905155175     IErMin= 5 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-09 BMatP= 6.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.248D-02-0.471D-01 0.121D+00 0.375D+00 0.549D+00
 Coeff:      0.248D-02-0.471D-01 0.121D+00 0.375D+00 0.549D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.07D-07 MaxDP=4.67D-05 DE=-1.26D-08 OVMax= 9.39D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  1.00D+00  1.09D+00  1.05D+00  9.24D-01  8.74D-01
 E= -3057.95905155304     Delta-E=       -0.000000001284 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.95905155304     IErMin= 6 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-10 BMatP= 6.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.771D-03-0.935D-02 0.440D-02 0.336D-01 0.169D+00 0.802D+00
 Coeff:      0.771D-03-0.935D-02 0.440D-02 0.336D-01 0.169D+00 0.802D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.35D-08 MaxDP=1.26D-05 DE=-1.28D-09 OVMax= 1.28D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.35D-08    CP:  1.00D+00  1.09D+00  1.06D+00  9.31D-01  9.07D-01
                    CP:  1.24D+00
 E= -3057.95905155343     Delta-E=       -0.000000000396 Rises=F Damp=F
 DIIS: error= 9.11D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.95905155343     IErMin= 7 ErrMin= 9.11D-07
 ErrMax= 9.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-10 BMatP= 5.85D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-03 0.527D-02-0.233D-01-0.627D-01-0.368D-01 0.414D+00
 Coeff-Com:  0.704D+00
 Coeff:     -0.132D-03 0.527D-02-0.233D-01-0.627D-01-0.368D-01 0.414D+00
 Coeff:      0.704D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.41D-08 MaxDP=5.33D-06 DE=-3.96D-10 OVMax= 1.22D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.41D-08    CP:  1.00D+00  1.09D+00  1.06D+00  9.37D-01  9.42D-01
                    CP:  1.32D+00  1.09D+00
 E= -3057.95905155382     Delta-E=       -0.000000000391 Rises=F Damp=F
 DIIS: error= 8.40D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.95905155382     IErMin= 8 ErrMin= 8.40D-07
 ErrMax= 8.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 3.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.520D-03 0.761D-02-0.102D-01-0.402D-01-0.113D+00-0.355D+00
 Coeff-Com:  0.194D+00 0.132D+01
 Coeff:     -0.520D-03 0.761D-02-0.102D-01-0.402D-01-0.113D+00-0.355D+00
 Coeff:      0.194D+00 0.132D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.97D-08 MaxDP=1.04D-05 DE=-3.91D-10 OVMax= 2.35D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.46D-08    CP:  1.00D+00  1.09D+00  1.05D+00  9.42D-01  9.64D-01
                    CP:  1.44D+00  1.21D+00  2.22D+00
 E= -3057.95905155440     Delta-E=       -0.000000000572 Rises=F Damp=F
 DIIS: error= 6.82D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.95905155440     IErMin= 9 ErrMin= 6.82D-07
 ErrMax= 6.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 2.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-03-0.263D-02 0.247D-01 0.592D-01-0.121D-01-0.762D+00
 Coeff-Com: -0.796D+00 0.703D+00 0.179D+01
 Coeff:     -0.119D-03-0.263D-02 0.247D-01 0.592D-01-0.121D-01-0.762D+00
 Coeff:     -0.796D+00 0.703D+00 0.179D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=2.47D-05 DE=-5.72D-10 OVMax= 4.94D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.25D-08    CP:  1.00D+00  1.09D+00  1.06D+00  9.32D-01  9.80D-01
                    CP:  1.61D+00  1.55D+00  3.00D+00  2.96D+00
 E= -3057.95905155538     Delta-E=       -0.000000000982 Rises=F Damp=F
 DIIS: error= 3.59D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.95905155538     IErMin=10 ErrMin= 3.59D-07
 ErrMax= 3.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-11 BMatP= 1.70D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.344D-03-0.703D-02 0.179D-01 0.546D-01 0.834D-01-0.565D-01
 Coeff-Com: -0.491D+00-0.741D+00 0.805D+00 0.133D+01
 Coeff:      0.344D-03-0.703D-02 0.179D-01 0.546D-01 0.834D-01-0.565D-01
 Coeff:     -0.491D+00-0.741D+00 0.805D+00 0.133D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.09D-07 MaxDP=2.16D-05 DE=-9.82D-10 OVMax= 4.58D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.64D-08    CP:  1.00D+00  1.09D+00  1.06D+00  9.32D-01  9.86D-01
                    CP:  1.65D+00  1.80D+00  3.00D+00  3.00D+00  2.19D+00
 E= -3057.95905155568     Delta-E=       -0.000000000306 Rises=F Damp=F
 DIIS: error= 6.35D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.95905155568     IErMin=11 ErrMin= 6.35D-08
 ErrMax= 6.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-12 BMatP= 5.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.759D-04-0.910D-03-0.156D-03 0.190D-02 0.165D-01 0.973D-01
 Coeff-Com:  0.940D-02-0.223D+00-0.976D-01 0.250D+00 0.946D+00
 Coeff:      0.759D-04-0.910D-03-0.156D-03 0.190D-02 0.165D-01 0.973D-01
 Coeff:      0.940D-02-0.223D+00-0.976D-01 0.250D+00 0.946D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.37D-08 MaxDP=3.77D-06 DE=-3.06D-10 OVMax= 6.94D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.38D-08    CP:  1.00D+00  1.09D+00  1.06D+00  9.29D-01  9.94D-01
                    CP:  1.68D+00  1.72D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.16D+00
 E= -3057.95905155581     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 4.36D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.95905155581     IErMin=12 ErrMin= 4.36D-08
 ErrMax= 4.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 4.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.280D-04 0.857D-03-0.319D-02-0.876D-02-0.745D-02 0.503D-01
 Coeff-Com:  0.912D-01 0.349D-01-0.182D+00-0.129D+00 0.402D+00 0.751D+00
 Coeff:     -0.280D-04 0.857D-03-0.319D-02-0.876D-02-0.745D-02 0.503D-01
 Coeff:      0.912D-01 0.349D-01-0.182D+00-0.129D+00 0.402D+00 0.751D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.05D-09 MaxDP=4.18D-07 DE=-1.26D-10 OVMax= 1.57D-06

 Error on total polarization charges =  0.01612
 SCF Done:  E(UBHandHLYP) =  -3057.95905156     A.U. after   12 cycles
            NFock= 12  Conv=0.50D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053148117886D+03 PE=-1.253242427209D+04 EE= 3.773297370452D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul 14 07:38:54 2021, MaxMem=  4294967296 cpu:      7927.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.11944570D+03


 **** Warning!!: The largest beta MO coefficient is  0.11784851D+03

 Leave Link  801 at Wed Jul 14 07:38:55 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Wed Jul 14 07:39:00 2021, MaxMem=  4294967296 cpu:        72.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 07:39:00 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     217
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 08:02:11 2021, MaxMem=  4294967296 cpu:     20905.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.73D+02 1.39D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.20D+01 4.11D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.13D-01 1.17D-01.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 4.02D-03 3.85D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.79D-05 3.45D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 3.23D-07 4.27D-05.
    122 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.68D-09 3.18D-06.
     42 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 2.16D-11 2.40D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 2.25D-13 2.18D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 8.56D-15 3.63D-09.
      3 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 1.12D-15 1.60D-09.
      3 vectors produced by pass 11 Test12= 1.10D-13 1.00D-09 XBig12= 2.48D-15 2.86D-09.
      3 vectors produced by pass 12 Test12= 1.10D-13 1.00D-09 XBig12= 3.06D-15 2.49D-09.
      3 vectors produced by pass 13 Test12= 1.10D-13 1.00D-09 XBig12= 2.28D-15 2.75D-09.
      3 vectors produced by pass 14 Test12= 1.10D-13 1.00D-09 XBig12= 1.85D-15 2.11D-09.
      3 vectors produced by pass 15 Test12= 1.10D-13 1.00D-09 XBig12= 1.77D-15 2.35D-09.
      3 vectors produced by pass 16 Test12= 1.10D-13 1.00D-09 XBig12= 2.25D-15 2.36D-09.
      3 vectors produced by pass 17 Test12= 1.10D-13 1.00D-09 XBig12= 7.94D-15 4.80D-09.
      3 vectors produced by pass 18 Test12= 1.10D-13 1.00D-09 XBig12= 2.64D-15 2.09D-09.
      3 vectors produced by pass 19 Test12= 1.10D-13 1.00D-09 XBig12= 7.78D-15 4.03D-09.
      3 vectors produced by pass 20 Test12= 1.10D-13 1.00D-09 XBig12= 8.43D-15 4.39D-09.
      3 vectors produced by pass 21 Test12= 1.10D-13 1.00D-09 XBig12= 1.72D-14 5.36D-09.
      3 vectors produced by pass 22 Test12= 1.10D-13 1.00D-09 XBig12= 6.77D-15 3.36D-09.
      3 vectors produced by pass 23 Test12= 1.10D-13 1.00D-09 XBig12= 5.05D-15 2.67D-09.
      3 vectors produced by pass 24 Test12= 1.10D-13 1.00D-09 XBig12= 6.13D-15 3.36D-09.
      3 vectors produced by pass 25 Test12= 1.10D-13 1.00D-09 XBig12= 5.59D-15 3.17D-09.
      3 vectors produced by pass 26 Test12= 1.10D-13 1.00D-09 XBig12= 1.22D-14 4.27D-09.
      3 vectors produced by pass 27 Test12= 1.10D-13 1.00D-09 XBig12= 6.33D-15 3.14D-09.
      3 vectors produced by pass 28 Test12= 1.10D-13 1.00D-09 XBig12= 6.29D-15 3.00D-09.
      3 vectors produced by pass 29 Test12= 1.10D-13 1.00D-09 XBig12= 2.32D-14 5.67D-09.
      3 vectors produced by pass 30 Test12= 1.10D-13 1.00D-09 XBig12= 8.35D-15 3.55D-09.
      3 vectors produced by pass 31 Test12= 1.10D-13 1.00D-09 XBig12= 7.88D-15 3.36D-09.
      2 vectors produced by pass 32 Test12= 1.10D-13 1.00D-09 XBig12= 5.94D-15 3.18D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension  1066 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.68 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 10:51:58 2021, MaxMem=  4294967296 cpu:    153253.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     217
 Leave Link  701 at Wed Jul 14 10:52:57 2021, MaxMem=  4294967296 cpu:       768.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 10:52:57 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 11:09:38 2021, MaxMem=  4294967296 cpu:     13365.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.59329066D-02-1.47027313D+00-4.95313614D+00
 Polarizability= 2.66054244D+02-3.90731533D+00 2.27270373D+02
                -3.76398675D+00-4.87284781D+00 2.19710739D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000033   -0.000004795    0.000004203
      2        6           0.000000748   -0.000001695    0.000004470
      3        6          -0.000000295   -0.000002777    0.000005831
      4        1          -0.000004089    0.000001182    0.000008876
      5        1          -0.000001741   -0.000001061    0.000005528
      6        1          -0.000004446   -0.000010397    0.000002666
      7        6           0.000002438   -0.000004741    0.000000968
      8        1           0.000002769   -0.000006560   -0.000000850
      9        1           0.000003064   -0.000008340    0.000003384
     10        1           0.000002526   -0.000004118   -0.000000682
     11        6          -0.000003896   -0.000000802    0.000006749
     12        8          -0.000003427    0.000001695    0.000006878
     13        7           0.000001749   -0.000004723    0.000002250
     14        1           0.000002373   -0.000003231   -0.000000729
     15        1           0.000002296   -0.000006880    0.000002578
     16       29          -0.000001020    0.000000251    0.000001267
     17        1           0.000002346    0.000000947   -0.000008545
     18        1           0.000000491    0.000007479   -0.000010823
     19        1          -0.000001659    0.000008394   -0.000007470
     20        6           0.000000153    0.000006174   -0.000008870
     21        6           0.000000393    0.000002074   -0.000006114
     22        1          -0.000001033    0.000002789   -0.000001780
     23        6           0.000001444    0.000001172   -0.000003753
     24        1           0.000000311    0.000000396   -0.000001182
     25        8          -0.000003916    0.000008499   -0.000001130
     26        6           0.000000808    0.000003943   -0.000004262
     27        1           0.000001076    0.000005488   -0.000010774
     28        7           0.000000540    0.000000686   -0.000001077
     29        6          -0.000003005    0.000004984   -0.000004199
     30        8          -0.000003197    0.000005442    0.000002585
     31        1          -0.000004996    0.000008974    0.000000613
     32        1           0.000001480    0.000000493   -0.000005141
     33        8           0.000003145   -0.000001307   -0.000006508
     34        8          -0.000000798   -0.000003005    0.000006541
     35       17          -0.000002207    0.000005112   -0.000003026
     36        1           0.000000899   -0.000005740    0.000005371
     37        1           0.000001793    0.000000648   -0.000006013
     38        1           0.000004123   -0.000001993   -0.000008637
     39        1          -0.000000247   -0.000002540    0.000008473
     40        1           0.000000056   -0.000000311    0.000001604
     41        1           0.000002389   -0.000005343    0.000009059
     42        8          -0.000001211   -0.000000310    0.000011287
     43        1          -0.000002377    0.000000998    0.000013849
     44        1          -0.000000942    0.000006016   -0.000006008
     45        1           0.000003109   -0.000003118   -0.000002835
     46        1           0.000002019   -0.000000047   -0.000004627
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000013849 RMS     0.000004562
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 14 11:09:39 2021, MaxMem=  4294967296 cpu:        11.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000013636 RMS     0.000002178
 Search for a local minimum.
 Step number   6 out of a maximum of  276
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21779D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.04D-06 DEPred=-4.13D-07 R= 2.52D+00
 TightC=F SS=  1.41D+00  RLast= 1.29D-02 DXNew= 7.1352D-01 3.8825D-02
 Trust test= 2.52D+00 RLast= 1.29D-02 DXMaxT set to 4.24D-01
 ITU=  1  1  1  1 -1  0
     Eigenvalues ---    0.00012   0.00062   0.00073   0.00087   0.00124
     Eigenvalues ---    0.00166   0.00178   0.00194   0.00218   0.00244
     Eigenvalues ---    0.00248   0.00285   0.00337   0.00390   0.00409
     Eigenvalues ---    0.00432   0.00484   0.00622   0.00648   0.00674
     Eigenvalues ---    0.00743   0.00809   0.00901   0.01249   0.01315
     Eigenvalues ---    0.01504   0.01762   0.01831   0.02030   0.02347
     Eigenvalues ---    0.02551   0.02860   0.03061   0.03258   0.03527
     Eigenvalues ---    0.03669   0.03820   0.03847   0.03934   0.03993
     Eigenvalues ---    0.04414   0.04479   0.04543   0.04704   0.04732
     Eigenvalues ---    0.04745   0.04779   0.04841   0.04865   0.04922
     Eigenvalues ---    0.04952   0.04970   0.05047   0.05107   0.05304
     Eigenvalues ---    0.05333   0.05453   0.05597   0.05936   0.06051
     Eigenvalues ---    0.06131   0.06384   0.06877   0.07298   0.09463
     Eigenvalues ---    0.11284   0.12641   0.12713   0.12971   0.13013
     Eigenvalues ---    0.13145   0.13581   0.14352   0.14574   0.15155
     Eigenvalues ---    0.15453   0.15663   0.15701   0.16205   0.16525
     Eigenvalues ---    0.17112   0.17610   0.18070   0.19265   0.19417
     Eigenvalues ---    0.19530   0.20300   0.20991   0.22410   0.24251
     Eigenvalues ---    0.24316   0.27620   0.27936   0.30314   0.30461
     Eigenvalues ---    0.31257   0.31636   0.31702   0.32598   0.34167
     Eigenvalues ---    0.34273   0.34817   0.34970   0.35037   0.35089
     Eigenvalues ---    0.35194   0.35310   0.35391   0.35455   0.35573
     Eigenvalues ---    0.35580   0.36123   0.36151   0.36222   0.36278
     Eigenvalues ---    0.36765   0.37161   0.41337   0.42270   0.45987
     Eigenvalues ---    0.47279   0.49388   0.49652   0.53134   0.54935
     Eigenvalues ---    0.55927   0.57229   0.57584   0.57863   0.80197
     Eigenvalues ---    0.80343   1.01254
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4    3    2
 RFO step:  Lambda=-3.09470642D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.58D-04 SmlDif=  1.00D-05
 RMS Error=  0.8440681333D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.88555    0.10248    0.02424   -0.01109   -0.00118
 Iteration  1 RMS(Cart)=  0.00042454 RMS(Int)=  0.00000090
 Iteration  2 RMS(Cart)=  0.00000032 RMS(Int)=  0.00000084
 ITry= 1 IFail=0 DXMaxC= 4.37D-03 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92637  -0.00001  -0.00001   0.00000   0.00000   2.92637
    R2        2.86575  -0.00001  -0.00001   0.00000  -0.00001   2.86575
    R3        2.77910   0.00000   0.00000   0.00000  -0.00001   2.77910
    R4        2.05388   0.00000   0.00000   0.00000   0.00000   2.05388
    R5        2.88115   0.00000  -0.00001   0.00001   0.00000   2.88115
    R6        2.88467   0.00000   0.00000   0.00000   0.00000   2.88467
    R7        2.05330   0.00000   0.00000   0.00000   0.00000   2.05330
    R8        2.04930   0.00000   0.00000   0.00000   0.00000   2.04930
    R9        2.04899   0.00000   0.00000   0.00000   0.00000   2.04898
   R10        2.05646   0.00000   0.00000   0.00001   0.00001   2.05647
   R11        2.04974   0.00000   0.00000   0.00000   0.00000   2.04974
   R12        2.05395   0.00000   0.00000   0.00000   0.00000   2.05396
   R13        2.04988   0.00000   0.00000   0.00000   0.00000   2.04988
   R14        2.29472   0.00000   0.00000   0.00000   0.00000   2.29472
   R15        2.45950   0.00000   0.00000   0.00000   0.00000   2.45950
   R16        3.81962   0.00000   0.00002   0.00000   0.00002   3.81964
   R17        1.91088   0.00000   0.00000   0.00000   0.00000   1.91088
   R18        1.90602   0.00000   0.00000   0.00001   0.00001   1.90602
   R19        3.86690   0.00000  -0.00003   0.00001  -0.00001   3.86689
   R20        4.03138   0.00000  -0.00010   0.00013   0.00003   4.03141
   R21        4.81920   0.00000   0.00034  -0.00074  -0.00040   4.81880
   R22        3.84284   0.00000   0.00002   0.00000   0.00002   3.84286
   R23        3.84616   0.00000  -0.00002   0.00000  -0.00001   3.84614
   R24        4.80835   0.00000  -0.00048   0.00019  -0.00029   4.80806
   R25        2.05571   0.00000   0.00000   0.00000   0.00000   2.05571
   R26        2.05251   0.00000   0.00000   0.00000   0.00000   2.05251
   R27        2.04727   0.00000   0.00000   0.00000   0.00000   2.04727
   R28        2.88157   0.00000   0.00000   0.00000   0.00000   2.88157
   R29        2.05101   0.00000   0.00000   0.00000   0.00000   2.05101
   R30        2.88319   0.00000   0.00000   0.00000   0.00000   2.88319
   R31        2.91353   0.00000   0.00000   0.00000  -0.00001   2.91352
   R32        2.05255   0.00000   0.00000   0.00000   0.00000   2.05255
   R33        2.05372   0.00000   0.00000   0.00000   0.00000   2.05372
   R34        2.04982   0.00000   0.00000   0.00000   0.00000   2.04982
   R35        2.45397   0.00000   0.00000   0.00000   0.00000   2.45397
   R36        1.81651   0.00000   0.00000   0.00000   0.00000   1.81651
   R37        2.78187   0.00000   0.00000   0.00000   0.00000   2.78187
   R38        2.85862   0.00000   0.00000   0.00000   0.00000   2.85862
   R39        2.05397   0.00000   0.00000   0.00000   0.00000   2.05398
   R40        1.90673   0.00000   0.00000   0.00000   0.00000   1.90673
   R41        1.91387   0.00000   0.00000   0.00000   0.00000   1.91388
   R42        2.29729   0.00000   0.00000   0.00000   0.00000   2.29730
   R43        1.81885   0.00000   0.00000   0.00000   0.00000   1.81885
   R44        1.79999   0.00000   0.00000   0.00000   0.00000   1.79999
   R45        3.94259   0.00000  -0.00016  -0.00003  -0.00019   3.94240
   R46        1.80226   0.00000   0.00000   0.00000   0.00000   1.80226
   R47        1.80261   0.00000   0.00000   0.00000   0.00000   1.80261
   R48        4.36881   0.00000  -0.00009   0.00008  -0.00001   4.36880
   R49        1.80889   0.00000   0.00001  -0.00001   0.00000   1.80889
    A1        1.95930  -0.00001   0.00003  -0.00001   0.00001   1.95931
    A2        1.93555   0.00001   0.00002   0.00003   0.00005   1.93560
    A3        1.89753   0.00000  -0.00003  -0.00002  -0.00005   1.89748
    A4        1.85754   0.00000   0.00003  -0.00002   0.00001   1.85755
    A5        1.88525   0.00000  -0.00003   0.00000  -0.00003   1.88522
    A6        1.92809   0.00000  -0.00001   0.00001   0.00000   1.92809
    A7        1.98126  -0.00001  -0.00004  -0.00003  -0.00007   1.98119
    A8        1.91247   0.00000  -0.00002   0.00001  -0.00001   1.91246
    A9        1.85622   0.00001   0.00002   0.00002   0.00004   1.85626
   A10        1.91785   0.00001   0.00003  -0.00001   0.00001   1.91787
   A11        1.88859   0.00000   0.00000   0.00002   0.00002   1.88861
   A12        1.90524   0.00000   0.00001   0.00000   0.00001   1.90525
   A13        1.97016   0.00000  -0.00002   0.00000  -0.00002   1.97014
   A14        1.90244   0.00000   0.00002   0.00001   0.00003   1.90247
   A15        1.95013  -0.00001  -0.00001  -0.00002  -0.00003   1.95010
   A16        1.86991   0.00000   0.00001  -0.00001   0.00000   1.86991
   A17        1.89951   0.00000  -0.00001   0.00002   0.00001   1.89952
   A18        1.86718   0.00000   0.00001   0.00000   0.00001   1.86719
   A19        1.97377   0.00000  -0.00002   0.00001  -0.00001   1.97376
   A20        1.93253   0.00000  -0.00001   0.00001   0.00000   1.93253
   A21        1.91071   0.00000   0.00001  -0.00001   0.00001   1.91072
   A22        1.88753   0.00000   0.00000   0.00000   0.00000   1.88753
   A23        1.87102   0.00000   0.00001  -0.00001   0.00000   1.87102
   A24        1.88530   0.00000   0.00000   0.00000   0.00000   1.88530
   A25        2.12290   0.00000   0.00001   0.00000   0.00002   2.12292
   A26        2.09192  -0.00001  -0.00002   0.00000  -0.00002   2.09190
   A27        2.06836   0.00001   0.00000   0.00000   0.00000   2.06837
   A28        2.00246   0.00000   0.00000   0.00001   0.00001   2.00247
   A29        1.95594   0.00000  -0.00002   0.00002   0.00000   1.95594
   A30        1.92262   0.00000   0.00001   0.00000   0.00000   1.92262
   A31        1.93921   0.00000   0.00001   0.00001   0.00002   1.93923
   A32        1.87513   0.00000   0.00000   0.00002   0.00002   1.87515
   A33        1.91175   0.00000  -0.00001   0.00004   0.00003   1.91178
   A34        1.85542   0.00000   0.00001  -0.00009  -0.00009   1.85533
   A35        2.47738   0.00000   0.00009  -0.00007   0.00002   2.47740
   A36        1.86859   0.00000  -0.00015   0.00017   0.00002   1.86861
   A37        1.41258   0.00000   0.00000  -0.00002  -0.00001   1.41256
   A38        1.68127   0.00000   0.00005   0.00001   0.00006   1.68133
   A39        1.38410   0.00000   0.00002  -0.00017  -0.00015   1.38395
   A40        1.75054   0.00000   0.00002  -0.00002   0.00000   1.75054
   A41        1.41350   0.00000   0.00014  -0.00018  -0.00004   1.41346
   A42        1.40659   0.00000   0.00000  -0.00001  -0.00001   1.40658
   A43        1.58984   0.00000   0.00013   0.00014   0.00028   1.59011
   A44        1.53789   0.00000   0.00006   0.00003   0.00010   1.53799
   A45        1.89110   0.00000   0.00000   0.00000   0.00000   1.89110
   A46        1.94073   0.00000   0.00000   0.00000   0.00000   1.94072
   A47        1.88253   0.00000   0.00000   0.00000   0.00000   1.88253
   A48        1.95322   0.00000   0.00000   0.00000   0.00000   1.95322
   A49        1.88522   0.00000   0.00000   0.00000   0.00000   1.88522
   A50        1.90888   0.00000   0.00000   0.00000   0.00000   1.90888
   A51        1.86785   0.00000   0.00000   0.00000   0.00000   1.86784
   A52        1.88587   0.00000   0.00000  -0.00001  -0.00001   1.88586
   A53        1.81021   0.00000   0.00000   0.00000   0.00000   1.81021
   A54        1.94859   0.00000   0.00000   0.00001   0.00001   1.94860
   A55        1.97052   0.00000  -0.00001   0.00000  -0.00001   1.97051
   A56        1.97044   0.00000   0.00001   0.00000   0.00001   1.97044
   A57        1.94283   0.00000   0.00000   0.00001   0.00000   1.94283
   A58        1.96794   0.00000   0.00000  -0.00001  -0.00001   1.96793
   A59        1.91544   0.00000   0.00000   0.00000   0.00000   1.91543
   A60        1.88594   0.00000   0.00000   0.00001   0.00001   1.88595
   A61        1.87866   0.00000   0.00000   0.00000   0.00000   1.87866
   A62        1.86946   0.00000   0.00000   0.00000   0.00000   1.86946
   A63        1.92805   0.00000   0.00000  -0.00001   0.00000   1.92805
   A64        1.97244   0.00000   0.00001   0.00001   0.00002   1.97246
   A65        2.02552   0.00000   0.00002   0.00001   0.00002   2.02554
   A66        1.89691   0.00000   0.00000  -0.00001   0.00000   1.89691
   A67        1.86797   0.00000   0.00000  -0.00001  -0.00001   1.86796
   A68        1.86964   0.00000  -0.00002   0.00000  -0.00001   1.86963
   A69        1.81968   0.00000  -0.00002   0.00000  -0.00002   1.81966
   A70        1.93239   0.00000  -0.00004   0.00001  -0.00003   1.93237
   A71        1.91493   0.00000   0.00007   0.00000   0.00007   1.91500
   A72        1.89537   0.00000  -0.00002  -0.00001  -0.00003   1.89534
   A73        1.92335   0.00000   0.00001   0.00000   0.00001   1.92335
   A74        1.93317   0.00000  -0.00002   0.00001  -0.00001   1.93316
   A75        1.86317   0.00000   0.00000   0.00000  -0.00001   1.86316
   A76        2.01753   0.00000   0.00000   0.00001   0.00002   2.01755
   A77        2.13064   0.00000   0.00000  -0.00001   0.00000   2.13064
   A78        2.13428   0.00000   0.00000  -0.00001  -0.00001   2.13427
   A79        1.98112   0.00000  -0.00001   0.00002   0.00001   1.98113
   A80        1.66736   0.00000  -0.00002   0.00001  -0.00001   1.66735
   A81        2.34404   0.00000   0.00010  -0.00004   0.00006   2.34410
   A82        1.46733   0.00000  -0.00005   0.00000  -0.00005   1.46728
   A83        1.86700   0.00000   0.00001  -0.00001   0.00000   1.86700
   A84        1.60302   0.00000   0.00001   0.00000   0.00001   1.60303
   A85        2.31663   0.00000  -0.00006   0.00004  -0.00002   2.31662
   A86        1.03601   0.00000   0.00001   0.00004   0.00005   1.03606
   A87        1.89313   0.00000   0.00025   0.00140   0.00166   1.89479
   A88        2.36943   0.00000  -0.00025  -0.00141  -0.00166   2.36777
   A89        2.29049   0.00000  -0.00019  -0.00010  -0.00030   2.29018
   A90        1.99145   0.00000   0.00007  -0.00020  -0.00013   1.99132
   A91        1.84114   0.00000   0.00001   0.00000   0.00001   1.84115
   A92        2.55075   0.00000  -0.00002   0.00001   0.00000   2.55074
   A93        1.97502  -0.00001  -0.00001  -0.00001  -0.00001   1.97500
   A94        2.52423   0.00000   0.00013  -0.00001   0.00012   2.52435
   A95        3.16312   0.00000   0.00002  -0.00003  -0.00002   3.16310
   A96        3.09385   0.00000   0.00005  -0.00001   0.00004   3.09389
   A97        2.96660   0.00000   0.00016  -0.00003   0.00013   2.96674
   A98        3.32793   0.00000  -0.00020   0.00014  -0.00006   3.32788
    D1        0.83485   0.00000   0.00002   0.00002   0.00003   0.83488
    D2        2.98616   0.00000   0.00001  -0.00002   0.00000   2.98616
    D3       -1.23985   0.00000   0.00002   0.00000   0.00002  -1.23983
    D4        2.91020   0.00000   0.00008   0.00001   0.00010   2.91029
    D5       -1.22167   0.00000   0.00008  -0.00002   0.00006  -1.22161
    D6        0.83550   0.00000   0.00009  -0.00001   0.00008   0.83558
    D7       -1.24985   0.00000   0.00006   0.00004   0.00010  -1.24975
    D8        0.90147   0.00000   0.00005   0.00000   0.00006   0.90153
    D9        2.95864   0.00000   0.00007   0.00002   0.00008   2.95872
   D10        1.72431   0.00001   0.00029   0.00003   0.00032   1.72463
   D11       -1.41562   0.00001   0.00026   0.00002   0.00028  -1.41534
   D12       -0.39632   0.00000   0.00023   0.00001   0.00024  -0.39608
   D13        2.74693   0.00000   0.00020   0.00000   0.00020   2.74713
   D14       -2.46701   0.00000   0.00025   0.00000   0.00024  -2.46677
   D15        0.67624   0.00000   0.00022  -0.00001   0.00021   0.67644
   D16        0.41762   0.00000  -0.00019   0.00012  -0.00007   0.41755
   D17        2.50426   0.00000  -0.00019   0.00016  -0.00004   2.50422
   D18       -1.72749   0.00000  -0.00017   0.00004  -0.00013  -1.72762
   D19        2.55333   0.00000  -0.00013   0.00011  -0.00002   2.55331
   D20       -1.64323   0.00000  -0.00013   0.00015   0.00002  -1.64321
   D21        0.40821   0.00000  -0.00011   0.00004  -0.00008   0.40813
   D22       -1.68750   0.00000  -0.00015   0.00011  -0.00004  -1.68754
   D23        0.39914   0.00000  -0.00016   0.00015  -0.00001   0.39912
   D24        2.45057   0.00000  -0.00014   0.00004  -0.00010   2.45047
   D25       -1.12124   0.00000  -0.00020  -0.00022  -0.00043  -1.12167
   D26        3.08637   0.00000  -0.00022  -0.00022  -0.00044   3.08594
   D27        1.02650   0.00000  -0.00024  -0.00022  -0.00045   1.02604
   D28        3.01358   0.00000  -0.00018  -0.00020  -0.00038   3.01320
   D29        0.93801   0.00000  -0.00019  -0.00020  -0.00039   0.93763
   D30       -1.12187   0.00000  -0.00021  -0.00019  -0.00040  -1.12227
   D31        0.93478   0.00000  -0.00021  -0.00020  -0.00041   0.93437
   D32       -1.14079   0.00000  -0.00022  -0.00020  -0.00042  -1.14121
   D33        3.08252   0.00000  -0.00024  -0.00020  -0.00044   3.08208
   D34        0.99005   0.00001   0.00005  -0.00007  -0.00002   0.99003
   D35       -1.13149   0.00001   0.00007  -0.00008  -0.00001  -1.13151
   D36        3.07495   0.00001   0.00007  -0.00008  -0.00002   3.07493
   D37       -3.10485  -0.00001   0.00001  -0.00012  -0.00011  -3.10495
   D38        1.05679  -0.00001   0.00003  -0.00013  -0.00010   1.05669
   D39       -1.01995  -0.00001   0.00002  -0.00012  -0.00010  -1.02005
   D40       -1.03628   0.00000   0.00004  -0.00010  -0.00006  -1.03635
   D41        3.12536   0.00000   0.00005  -0.00011  -0.00006   3.12530
   D42        1.04862   0.00000   0.00005  -0.00011  -0.00006   1.04856
   D43        0.16946   0.00000  -0.00022  -0.00004  -0.00027   0.16920
   D44       -2.97377   0.00000  -0.00020  -0.00004  -0.00023  -2.97400
   D45       -0.03740   0.00000   0.00017  -0.00003   0.00014  -0.03726
   D46        3.10580   0.00000   0.00014  -0.00003   0.00011   3.10591
   D47        0.07139   0.00000   0.00011   0.00005   0.00016   0.07155
   D48        3.02664   0.00000   0.00031  -0.00010   0.00021   3.02685
   D49        1.51051   0.00000   0.00025  -0.00011   0.00014   1.51065
   D50       -2.92575   0.00000   0.00047  -0.00012   0.00035  -2.92540
   D51        1.27613   0.00000   0.00039  -0.00012   0.00028   1.27640
   D52       -0.74716   0.00000   0.00036  -0.00010   0.00025  -0.74691
   D53       -2.32753   0.00000  -0.00003   0.00023   0.00021  -2.32732
   D54        1.84141   0.00000  -0.00002   0.00021   0.00018   1.84159
   D55       -0.16696   0.00000  -0.00003   0.00029   0.00026  -0.16670
   D56        1.68738   0.00000   0.00007  -0.00019  -0.00012   1.68726
   D57       -2.46075   0.00000   0.00006  -0.00016  -0.00010  -2.46085
   D58       -0.41525   0.00000   0.00005  -0.00015  -0.00010  -0.41535
   D59       -0.28473   0.00000   0.00002  -0.00005  -0.00003  -0.28476
   D60        3.03185   0.00000  -0.00014  -0.00002  -0.00016   3.03169
   D61       -1.68977   0.00000   0.00002   0.00010   0.00012  -1.68965
   D62       -2.45509   0.00000   0.00004  -0.00010  -0.00007  -2.45516
   D63        0.86149   0.00000  -0.00012  -0.00007  -0.00020   0.86129
   D64        2.42306   0.00000   0.00004   0.00004   0.00008   2.42314
   D65        1.80715   0.00000   0.00004  -0.00010  -0.00006   1.80709
   D66       -1.15945   0.00000  -0.00012  -0.00007  -0.00019  -1.15965
   D67        0.40211   0.00000   0.00004   0.00005   0.00008   0.40220
   D68        2.79304   0.00000  -0.00027   0.00011  -0.00016   2.79287
   D69        0.56271   0.00000  -0.00018  -0.00001  -0.00019   0.56252
   D70       -1.44580   0.00000  -0.00021   0.00003  -0.00018  -1.44597
   D71        1.11031   0.00000   0.00007  -0.00026  -0.00019   1.11012
   D72       -3.07349   0.00000   0.00014  -0.00029  -0.00015  -3.07365
   D73       -0.48297   0.00000   0.00007  -0.00026  -0.00019  -0.48316
   D74        0.37032   0.00000  -0.00001   0.00012   0.00011   0.37042
   D75        2.59702   0.00000  -0.00037  -0.00069  -0.00106   2.59596
   D76       -1.27256   0.00000  -0.00027  -0.00035  -0.00061  -1.27318
   D77       -2.95332   0.00000   0.00032  -0.00016   0.00015  -2.95317
   D78        1.20316   0.00000   0.00028  -0.00016   0.00012   1.20328
   D79       -0.82729   0.00000   0.00026  -0.00015   0.00010  -0.82718
   D80        0.38120   0.00000   0.00011  -0.00002   0.00009   0.38129
   D81       -1.74550   0.00000   0.00007  -0.00002   0.00005  -1.74545
   D82        2.50724   0.00000   0.00005  -0.00001   0.00004   2.50728
   D83        1.91549   0.00000   0.00015  -0.00001   0.00014   1.91563
   D84       -0.21122   0.00000   0.00011  -0.00001   0.00010  -0.21111
   D85       -2.24167   0.00000   0.00009   0.00000   0.00009  -2.24157
   D86        3.02518   0.00000  -0.00022   0.00011  -0.00011   3.02507
   D87       -0.28332   0.00000  -0.00008   0.00008   0.00001  -0.28331
   D88       -1.87888   0.00000  -0.00020  -0.00006  -0.00026  -1.87914
   D89       -1.61155   0.00000   0.00002  -0.00009  -0.00006  -1.61161
   D90        3.13046   0.00000  -0.00049  -0.00224  -0.00272   3.12774
   D91        0.66314   0.00000  -0.00029  -0.00165  -0.00194   0.66120
   D92       -0.17354   0.00000   0.00000  -0.00005  -0.00005  -0.17359
   D93       -1.71471   0.00000  -0.00051  -0.00220  -0.00271  -1.71742
   D94        2.10115   0.00000  -0.00032  -0.00161  -0.00193   2.09922
   D95        1.57624   0.00000  -0.00001  -0.00009  -0.00009   1.57615
   D96        0.03506   0.00000  -0.00052  -0.00224  -0.00276   0.03231
   D97       -2.43225   0.00000  -0.00033  -0.00165  -0.00198  -2.43423
   D98        2.98208   0.00000  -0.00001  -0.00010  -0.00011   2.98197
   D99        1.44090   0.00000  -0.00053  -0.00225  -0.00277   1.43813
   D100      -1.02642   0.00000  -0.00033  -0.00166  -0.00199  -1.02841
   D101      -1.07369   0.00000   0.00005  -0.00007  -0.00002  -1.07372
   D102      -3.13395   0.00000   0.00005  -0.00007  -0.00002  -3.13397
   D103       0.90703   0.00000   0.00005  -0.00007  -0.00003   0.90700
   D104       3.09188   0.00000   0.00005  -0.00007  -0.00002   3.09186
   D105       1.03162   0.00000   0.00005  -0.00007  -0.00001   1.03161
   D106      -1.21059   0.00000   0.00005  -0.00007  -0.00002  -1.21061
   D107       1.00352   0.00000   0.00005  -0.00007  -0.00002   1.00349
   D108      -1.05674   0.00000   0.00005  -0.00007  -0.00002  -1.05676
   D109       2.98424   0.00000   0.00005  -0.00007  -0.00003   2.98421
   D110      -3.08854   0.00000   0.00005  -0.00010  -0.00004  -3.08858
   D111       1.07178   0.00000   0.00005  -0.00010  -0.00005   1.07173
   D112      -1.01062   0.00000   0.00005  -0.00009  -0.00004  -1.01066
   D113      -1.03911   0.00000   0.00005  -0.00010  -0.00005  -1.03916
   D114       3.12120   0.00000   0.00005  -0.00011  -0.00006   3.12115
   D115       1.03881   0.00000   0.00005  -0.00010  -0.00005   1.03876
   D116       1.20314   0.00000   0.00004  -0.00009  -0.00005   1.20309
   D117      -0.91973   0.00000   0.00005  -0.00010  -0.00005  -0.91978
   D118      -3.00213   0.00000   0.00005  -0.00009  -0.00005  -3.00217
   D119      -0.75370   0.00000   0.00007  -0.00008  -0.00001  -0.75371
   D120      -2.92102   0.00000   0.00005  -0.00008  -0.00003  -2.92105
   D121       1.31925   0.00000   0.00006  -0.00008  -0.00002   1.31923
   D122      -2.76921   0.00000   0.00007  -0.00008   0.00000  -2.76922
   D123       1.34665   0.00000   0.00005  -0.00008  -0.00002   1.34663
   D124      -0.69627   0.00000   0.00006  -0.00008  -0.00001  -0.69628
   D125       1.28315   0.00000   0.00007  -0.00009  -0.00001   1.28314
   D126      -0.88416   0.00000   0.00005  -0.00009  -0.00003  -0.88420
   D127      -2.92708   0.00000   0.00006  -0.00009  -0.00002  -2.92710
   D128      -3.09090   0.00000   0.00000   0.00001   0.00001  -3.09089
   D129       0.01063   0.00000   0.00000  -0.00001  -0.00001   0.01062
   D130      -2.65680   0.00000  -0.00015  -0.00004  -0.00019  -2.65698
   D131      -0.53504   0.00000  -0.00008  -0.00004  -0.00012  -0.53515
   D132       1.52270   0.00000  -0.00008  -0.00004  -0.00012   1.52258
   D133      -0.40557   0.00000  -0.00012  -0.00003  -0.00015  -0.40572
   D134       1.71619   0.00000  -0.00005  -0.00003  -0.00008   1.71611
   D135      -2.50925   0.00000  -0.00006  -0.00003  -0.00009  -2.50934
   D136       1.53769   0.00000  -0.00015  -0.00004  -0.00018   1.53751
   D137      -2.62373   0.00000  -0.00008  -0.00003  -0.00012  -2.62385
   D138      -0.56599   0.00000  -0.00009  -0.00003  -0.00012  -0.56612
   D139      -0.76420   0.00000   0.00009   0.00011   0.00019  -0.76401
   D140       2.41754   0.00000   0.00010   0.00012   0.00022   2.41776
   D141      -2.98454   0.00000   0.00006   0.00010   0.00016  -2.98438
   D142       0.19721   0.00000   0.00007   0.00011   0.00018   0.19739
   D143       1.32120   0.00000   0.00009   0.00010   0.00019   1.32139
   D144      -1.78024   0.00000   0.00010   0.00011   0.00021  -1.78003
   D145       0.07955   0.00000  -0.00033   0.00024  -0.00009   0.07946
   D146       2.20511   0.00000  -0.00040   0.00025  -0.00015   2.20496
   D147      -1.98396   0.00000  -0.00039   0.00024  -0.00015  -1.98411
   D148      -2.97798   0.00000   0.00003  -0.00012  -0.00009  -2.97807
   D149       0.12087   0.00000   0.00002  -0.00014  -0.00011   0.12076
   D150      -0.76163   0.00000   0.00014  -0.00017  -0.00003  -0.76166
   D151       3.08245   0.00000   0.00004  -0.00013  -0.00009   3.08235
   D152       0.70830   0.00000   0.00009  -0.00018  -0.00008   0.70822
   D153       0.55604   0.00000   0.00020  -0.00012   0.00008   0.55611
   D154      -1.10853   0.00000   0.00021  -0.00013   0.00009  -1.10844
   D155      -3.12091   0.00000   0.00022  -0.00013   0.00008  -3.12083
         Item               Value     Threshold  Converged?
 Maximum Force            0.000014     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.004365     0.001800     NO 
 RMS     Displacement     0.000425     0.001200     YES
 Predicted change in Energy=-1.057138D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 11:09:48 2021, MaxMem=  4294967296 cpu:       114.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.849936   -0.253407   -0.785147
      2          6           0        3.604836    0.839274    0.011241
      3          6           0        4.804556    0.307037    0.787071
      4          1           0        4.525612   -0.393573    1.566400
      5          1           0        5.309598    1.136654    1.269068
      6          1           0        5.530299   -0.168633    0.130342
      7          6           0        4.050975    1.948035   -0.938401
      8          1           0        3.229573    2.389982   -1.492031
      9          1           0        4.778037    1.572412   -1.653701
     10          1           0        4.519830    2.744139   -0.370000
     11          6           0        2.567517   -1.484326    0.054384
     12          8           0        1.485481   -1.665784    0.574794
     13          7           0        1.545246    0.242239   -1.248701
     14          1           0        1.525967    1.250628   -1.321486
     15          1           0        1.336305   -0.130799   -2.162215
     16         29           0        0.038130   -0.383674   -0.014175
     17          1           0       -3.863934    1.487050   -1.391683
     18          1           0       -4.951300    1.999387    0.766454
     19          1           0       -5.475998    0.326313    0.907475
     20          6           0       -5.199172    1.103248    0.205028
     21          6           0       -4.040914    0.675160   -0.689615
     22          1           0       -4.621690   -1.411237   -0.838054
     23          6           0       -4.382148   -0.577253   -1.491386
     24          1           0       -3.575740   -0.886819   -2.150910
     25          8           0       -3.567578   -1.025287    1.634093
     26          6           0       -2.706568    0.554060    0.073213
     27          1           0       -6.065979    1.324538   -0.409505
     28          7           0       -1.530239    0.638955   -0.807767
     29          6           0       -2.536251   -0.687017    0.921171
     30          8           0       -1.489502   -1.303532    0.966955
     31          1           0       -3.364667   -1.793156    2.175585
     32          1           0       -5.249553   -0.388333   -2.114709
     33          8           0        0.337503    2.948835   -0.816765
     34          8           0       -0.152848   -2.171391   -1.814489
     35         17           0        0.335032    1.325969    1.891243
     36          1           0       -0.739557   -2.250065   -2.562256
     37          1           0        0.404126    2.828884    0.135901
     38          1           0        0.407754    3.883763   -0.984861
     39          1           0       -0.027137   -3.061210   -1.494581
     40          1           0        2.892509    1.245441    0.724141
     41          1           0        3.463491   -0.556064   -1.629677
     42          8           0        3.499252   -2.375660    0.231363
     43          1           0        4.308868   -2.172047   -0.236979
     44          1           0       -2.635159    1.374682    0.782348
     45          1           0       -1.750976    0.269329   -1.720306
     46          1           0       -1.251801    1.603276   -0.942963
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548567   0.000000
     3  C    2.570313   1.524637   0.000000
     4  H    2.890901   2.187752   1.084444   0.000000
     5  H    3.493137   2.139340   1.084275   1.744889   0.000000
     6  H    2.833664   2.176573   1.088236   1.766991   1.746190
     7  C    2.512435   1.526503   2.497602   3.461566   2.667468
     8  H    2.762484   2.192109   3.466055   4.333808   3.677091
     9  H    2.793845   2.164699   2.749408   3.781252   3.002502
    10  H    3.456324   2.147340   2.712812   3.687128   2.427814
    11  C    1.516487   2.544997   2.958066   2.703714   3.982964
    12  O    2.388720   3.329350   3.866955   3.441539   4.791611
    13  N    1.470634   2.487130   3.843393   4.148690   4.616219
    14  H    2.074289   2.503411   4.010676   4.476734   4.586918
    15  H    2.049983   3.288037   4.573703   4.913583   5.400667
    16  Cu   2.918497   3.770629   4.882407   4.757711   5.634402
    17  H    6.962265   7.626948   9.015660   9.092386   9.558036
    18  H    8.266913   8.667392   9.901577   9.807040  10.309363
    19  H    8.515998   9.139360  10.281277  10.049110  10.822036
    20  C    8.222476   8.810096  10.052229   9.933037  10.562554
    21  C    6.953789   7.679559   8.975437   8.922845   9.564596
    22  H    7.560990   8.570987   9.718416   9.512631  10.467195
    23  C    7.273699   8.249627   9.506254   9.419765  10.221914
    24  H    6.599685   7.695126   8.960268   8.927126   9.733444
    25  O    6.901668   7.586420   8.519693   8.118089   9.143932
    26  C    5.680099   6.318149   7.549013   7.445269   8.125786
    27  H    9.062261   9.692119  10.983426  10.910449  11.500290
    28  N    4.470208   5.203835   6.540895   6.586054   7.165495
    29  C    5.666617   6.393002   7.409020   7.097346   8.062515
    30  O    4.796181   5.608680   6.499344   6.113015   7.230045
    31  H    7.053939   7.758095   8.548391   8.036568   9.200458
    32  H    8.208999   9.188410  10.487563  10.445306  11.192462
    33  O    4.070341   3.976343   5.431938   5.864420   5.688270
    34  O    3.708763   5.149523   6.122629   6.039788   7.091531
    35  Cl   3.997779   3.803012   4.715302   4.541289   5.016896
    36  H    4.475402   5.919514   6.963760   6.943656   7.920933
    37  H    4.041143   3.770760   5.113465   5.423763   5.311437
    38  H    4.808359   4.525755   5.938399   6.462297   6.054327
    39  H    4.082230   5.538276   6.316351   6.100280   7.330795
    40  H    2.127513   1.086558   2.130843   2.462274   2.480141
    41  H    1.086868   2.158601   2.895526   3.371855   3.830943
    42  O    2.441078   3.224190   3.034715   2.600847   4.085405
    43  H    2.471872   3.102472   2.727681   2.542071   3.770563
    44  H    5.932451   6.310214   7.515933   7.417418   7.963210
    45  H    4.724000   5.657545   7.018787   7.115998   7.716237
    46  H    4.505156   5.008106   6.430608   6.607784   6.939940
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.794797   0.000000
     8  H    3.804200   1.084677   0.000000
     9  H    2.603832   1.086907   1.758493   0.000000
    10  H    3.123400   1.084751   1.746180   1.757129   0.000000
    11  C    3.242668   3.868769   4.223740   4.140966   4.676702
    12  O    4.335845   4.683077   4.874716   5.127672   5.435745
    13  N    4.236888   3.047082   2.740249   3.519136   3.984943
    14  H    4.489630   2.647413   2.056572   3.284793   3.478379
    15  H    4.779837   3.631627   3.223034   3.873633   4.648886
    16  Cu   5.498278   4.732229   4.479123   5.383404   5.476812
    17  H    9.659682   7.941270   7.151448   8.646363   8.538830
    18  H   10.722354   9.162431   8.495882  10.034912   9.568098
    19  H   11.044794   9.838722   9.263008  10.642255  10.363127
    20  C   10.804852   9.358757   8.693644  10.159709   9.873307
    21  C    9.643259   8.195168   7.512954   8.916749   8.813012
    22  H   10.273497   9.301070   8.747530   9.895569  10.052543
    23  C   10.052541   8.820456   8.169626   9.410440   9.567359
    24  H    9.414874   8.226383   7.581810   8.722421   9.049517
    25  O    9.261021   8.573257   8.224232   9.338465   9.145006
    26  C    8.268708   6.973587   6.407681   7.748456   7.563975
    27  H   11.704472  10.149938   9.418829  10.917974  10.680646
    28  N    7.168225   5.734170   5.117629   6.432829   6.420808
    29  C    8.121783   7.334375   6.966792   8.076743   7.951618
    30  O    7.159996   6.700744   6.477525   7.377055   7.367711
    31  H    9.270519   8.870466   8.627517   9.606981   9.446287
    32  H   11.013343   9.661374   8.944403  10.227884  10.406596
    33  O    6.130313   3.847892   3.021981   4.723700   4.211100
    34  O    6.331791   5.950575   5.687783   6.193185   6.934184
    35  Cl   5.685544   4.711909   4.577886   5.689258   4.963564
    36  H    7.133971   6.573443   6.199146   6.773525   7.576887
    37  H    5.938248   3.902503   3.290281   4.890040   4.147547
    38  H    6.626165   4.125804   3.232842   4.988894   4.311145
    39  H    6.472440   6.483277   6.349934   6.677235   7.459335
    40  H    3.051253   2.144698   2.516944   3.052255   2.468079
    41  H    2.742164   2.663365   2.958522   2.501803   3.687001
    42  O    3.001055   4.512991   5.074855   4.558073   5.255051
    43  H    2.374971   4.187312   4.853055   4.030905   4.922508
    44  H    8.335564   6.927777   6.371712   7.805696   7.375445
    45  H    7.525535   6.090326   5.418040   6.658113   6.875393
    46  H    7.091441   5.313974   4.582914   6.071659   5.911141
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214312   0.000000
    13  N    2.392508   2.639935   0.000000
    14  H    3.233855   3.478933   1.011196   0.000000
    15  H    2.874236   3.141600   1.008624   1.628231   0.000000
    16  Cu   2.759336   2.021266   2.046270   2.567814   2.522554
    17  H    7.230750   6.513343   5.552407   5.395541   5.500331
    18  H    8.317206   7.409614   7.025207   6.846542   7.255948
    19  H    8.288806   7.248539   7.345340   7.406088   7.485948
    20  C    8.187777   7.244920   6.952830   6.897787   7.059687
    21  C    6.992016   6.133498   5.630736   5.632104   5.633170
    22  H    7.244755   6.273633   6.397946   6.716615   6.236235
    23  C    7.177049   6.315305   5.988695   6.186747   5.774949
    24  H    6.554384   5.801053   5.321020   5.593214   4.969897
    25  O    6.351818   5.202477   6.004840   6.313434   6.265791
    26  C    5.654321   4.769965   4.463475   4.510515   4.670224
    27  H    9.090774   8.181408   7.733458   7.646883   7.744922
    28  N    4.695022   4.039538   3.132158   3.158868   3.262534
    29  C    5.237887   4.153588   4.714921   5.028478   4.981298
    30  O    4.162317   3.022506   4.063033   4.566591   4.376322
    31  H    6.307588   5.109079   6.322642   6.738874   6.609014
    32  H    8.186131   7.363830   6.878727   7.015915   6.591062
    33  O    5.038331   4.954694   2.995141   2.133330   3.505993
    34  O    3.371221   2.940823   3.004871   3.843395   2.550001
    35  Cl   4.031848   3.465135   3.535299   3.427190   4.422132
    36  H    4.286012   3.890150   3.627304   4.350513   2.993413
    37  H    4.826042   4.643705   3.148017   2.423510   3.861350
    38  H    5.878859   5.864426   3.824159   2.880472   4.285450
    39  H    3.408532   2.918483   3.666827   4.586288   3.300305
    40  H    2.829457   3.236860   2.591069   2.460092   3.556243
    41  H    2.121438   3.162861   2.112367   2.667042   2.233689
    42  O    1.301510   2.162670   3.586380   4.410800   3.930261
    43  H    1.894771   2.981072   3.806569   4.542620   4.087708
    44  H    5.980944   5.125152   4.783656   4.664384   5.168118
    45  H    4.987406   4.414387   3.329899   3.443888   3.144311
    46  H    5.011505   4.525821   3.125599   2.825533   3.345428
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.541282   0.000000
    18  H    5.584154   2.470306   0.000000
    19  H    5.635523   3.038451   1.759082   0.000000
    20  C    5.448699   2.116519   1.086142   1.083370   0.000000
    21  C    4.268015   1.087836   2.168529   2.175282   1.524863
    22  H    4.842373   3.046436   3.783576   2.606875   2.782830
    23  C    4.664598   2.130689   3.472874   2.787019   2.523774
    24  H    4.228339   2.508931   4.328206   3.799524   3.485161
    25  O    4.016165   3.943981   3.437461   2.448849   3.038912
    26  C    2.901783   2.087077   2.758329   2.901310   2.555790
    27  H    6.350939   2.416628   1.755224   1.754698   1.085345
    28  N    2.033553   2.550756   4.004074   4.313793   3.834370
    29  C    2.755780   3.440728   3.615684   3.109524   3.287714
    30  O    2.035292   4.357574   4.788896   4.307212   4.487179
    31  H    4.284940   4.871798   4.345853   3.249303   3.954448
    32  H    5.689626   2.441264   3.753833   3.113774   2.758357
    33  O    3.440842   4.485468   5.601739   6.606619   5.924950
    34  O    2.544314   5.228300   6.861618   6.479470   6.345636
    35  Cl   2.577140   5.332436   5.446462   5.977891   5.789675
    36  H    3.252834   5.009791   6.846674   6.411757   6.228222
    37  H    3.236820   4.727617   5.455846   6.436928   5.863407
    38  H    4.392024   4.914982   5.944530   7.131263   6.370613
    39  H    3.060238   5.951325   7.414129   6.850932   6.854293
    40  H    3.368473   7.084110   7.880074   8.420826   8.109562
    41  H    3.791130   7.610658   9.114850   9.334355   9.008951
    42  O    4.000958   8.471795   9.530960   9.397494   9.368355
    43  H    4.635421   9.028678  10.205806  10.163424  10.066070
    44  H    3.297383   2.499786   2.398963   3.030693   2.642185
    45  H    2.556990   2.460778   4.406717   4.558976   4.036383
    46  H    2.544512   2.652941   4.094546   4.785247   4.141214
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170804   0.000000
    23  C    1.525719   1.086165   0.000000
    24  H    2.188961   1.758584   1.086782   0.000000
    25  O    2.918079   2.715072   3.260810   3.787544   0.000000
    26  C    1.541770   2.891452   2.556445   2.788964   2.381600
    27  H    2.145004   3.123155   2.760900   3.758176   3.992490
    28  N    2.513715   3.709619   3.174883   2.883764   3.589308
    29  C    2.591172   2.822839   3.039707   3.249330   1.298584
    30  O    3.628933   3.616663   3.865012   3.774536   2.200203
    31  H    3.841779   3.287550   3.995042   4.425444   0.961254
    32  H    2.150051   1.752254   1.084718   1.746839   4.157915
    33  O    4.935211   6.603353   5.929883   5.639651   6.086872
    34  O    4.948258   4.637004   4.531296   3.671443   4.986648
    35  Cl   5.121844   6.285734   6.108701   6.043970   4.563431
    36  H    4.791941   4.329834   4.148920   3.173576   5.206451
    37  H    5.007832   6.647258   6.095757   5.905530   5.733554
    38  H    5.492991   7.304374   6.565088   6.323476   6.838198
    39  H    5.542458   4.925784   5.013598   4.213233   5.144736
    40  H    7.099034   8.121673   7.819936   7.392611   6.907745
    41  H    7.662619   8.168729   7.846886   7.066248   7.765842
    42  O    8.185952   8.247633   8.265506   7.612318   7.330160
    43  H    8.833478   8.983039   8.924722   8.214743   8.176453
    44  H    2.152244   3.785941   3.468701   3.821398   2.711960
    45  H    2.543785   3.441463   2.773476   2.202694   4.028408
    46  H    2.950379   4.522659   3.854160   3.613918   4.348952
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480273   0.000000
    28  N    1.472101   4.604517   0.000000
    29  C    1.512717   4.275048   2.399893   0.000000
    30  O    2.393882   5.453947   2.631455   1.215676   0.000000
    31  H    3.219081   4.868243   4.263880   1.866379   2.284022
    32  H    3.484520   2.551118   4.073907   4.082620   4.946940
    33  O    3.974088   6.618821   2.970536   4.949576   4.960064
    34  O    4.184852   7.011464   3.287665   3.920180   3.205660
    35  Cl   3.626625   6.801940   3.351996   3.638326   3.331293
    36  H    4.321799   6.766307   3.471289   4.219656   3.730104
    37  H    3.854240   6.665042   3.070515   4.650163   4.620967
    38  H    4.680325   6.984976   3.783643   5.761262   5.858088
    39  H    4.765239   7.541869   4.052438   4.215246   3.359629
    40  H    5.679029   9.030278   4.719668   5.765817   5.075258
    41  H    6.496294   9.789601   5.200091   6.520803   5.642105
    42  O    6.864435  10.275983   5.955121   6.305128   5.155407
    43  H    7.532876  10.949582   6.505590   7.099456   5.985389
    44  H    1.086918   3.632294   2.071378   2.068733   2.918807
    45  H    2.052057   4.631514   1.008998   2.916960   3.124682
    46  H    2.061508   4.851658   1.012779   3.220287   3.486233
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.892130   0.000000
    33  O    6.719129   6.636004   0.000000
    34  O    5.136101   5.407941   5.239524   0.000000
    35  Cl   4.847428   7.083366   3.157057   5.118790   0.000000
    36  H    5.435725   4.899634   5.588860   0.953715   5.811749
    37  H    6.302964   6.883300   0.962496   5.396016   2.311872
    38  H    7.513120   7.178613   0.952513   6.137381   3.849619
    39  H    5.120272   5.899361   6.059128   0.953898   5.553586
    40  H    7.105773   8.776187   3.435694   5.233889   2.812348
    41  H    7.914174   8.728146   4.766229   3.965015   5.072099
    42  O    7.157701   9.273355   6.280563   4.191071   5.144857
    43  H    8.052774   9.903076   6.506253   4.732383   5.705859
    44  H    3.536734   4.282081   3.724492   5.047778   3.170813
    45  H    4.694231   3.581635   3.515378   2.918904   4.302466
    46  H    5.072010   4.617523   2.086227   4.026832   3.260009
                   36         37         38         39         40
    36  H    0.000000
    37  H    5.863769   0.000000
    38  H    6.436485   1.539120   0.000000
    39  H    1.518364   6.126799   6.977219   0.000000
    40  H    6.017547   3.007552   4.006923   5.656351   0.000000
    41  H    4.626549   4.892326   5.428202   4.298662   3.018593
    42  O    5.078147   6.056087   7.086391   3.985509   3.704503
    43  H    5.558740   6.355735   7.242296   4.601426   3.822180
    44  H    5.283793   3.430721   4.321785   5.627016   5.529484
    45  H    2.842393   3.826394   4.273772   3.757002   5.337609
    46  H    4.211027   2.325544   2.820726   4.854021   4.481360
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.603013   0.000000
    43  H    2.294705   0.957226   0.000000
    44  H    6.836605   7.211077   7.863703   0.000000
    45  H    5.280167   6.194342   6.699425   2.875215   0.000000
    46  H    5.231473   6.307415   6.758145   2.223203   1.622607
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.63D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.851922   -0.278272   -0.744545
      2          6           0        3.602316    0.840266    0.019549
      3          6           0        4.796695    0.333946    0.820560
      4          1           0        4.512317   -0.339982    1.621165
      5          1           0        5.299108    1.179099    1.277669
      6          1           0        5.526376   -0.163790    0.184885
      7          6           0        4.055224    1.916330   -0.963899
      8          1           0        3.237670    2.339734   -1.537361
      9          1           0        4.786660    1.516616   -1.661463
     10          1           0        4.520875    2.730905   -0.419544
     11          6           0        2.563368   -1.480185    0.134020
     12          8           0        1.477893   -1.643652    0.653227
     13          7           0        1.550540    0.202009   -1.232911
     14          1           0        1.532327    1.207390   -1.339653
     15          1           0        1.347273   -0.201431   -2.134710
     16         29           0        0.035126   -0.381513    0.012177
     17          1           0       -3.856869    1.443336   -1.452590
     18          1           0       -4.957825    2.028295    0.680046
     19          1           0       -5.484408    0.361100    0.873796
     20          6           0       -5.202601    1.113893    0.147450
     21          6           0       -4.038852    0.655557   -0.724802
     22          1           0       -4.619891   -1.434432   -0.806820
     23          6           0       -4.375649   -0.622958   -1.486238
     24          1           0       -3.565189   -0.954808   -2.129764
     25          8           0       -3.581513   -0.966039    1.657728
     26          6           0       -2.709523    0.559654    0.050272
     27          1           0       -6.065297    1.314736   -0.479760
     28          7           0       -1.527489    0.614464   -0.825441
     29          6           0       -2.545410   -0.652297    0.940526
     30          8           0       -1.499343   -1.267318    1.013760
     31          1           0       -3.382550   -1.715359    2.226009
     32          1           0       -5.238905   -0.454762   -2.121148
     33          8           0        0.341637    2.922039   -0.899957
     34          8           0       -0.145297   -2.228632   -1.728263
     35         17           0        0.320747    1.391070    1.860967
     36          1           0       -0.727218   -2.332164   -2.476742
     37          1           0        0.402045    2.834137    0.056612
     38          1           0        0.413522    3.850766   -1.098907
     39          1           0       -0.022176   -3.107248   -1.377838
     40          1           0        2.885648    1.270421    0.713784
     41          1           0        3.470730   -0.609360   -1.574448
     42          8           0        3.493416   -2.365418    0.346860
     43          1           0        4.306155   -2.177958   -0.122815
     44          1           0       -2.642203    1.403610    0.731886
     45          1           0       -1.742556    0.214472   -1.726456
     46          1           0       -1.247616    1.573595   -0.991152
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4720804      0.1663564      0.1529436
 Leave Link  202 at Wed Jul 14 11:09:48 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2648.0202710318 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3056
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.62D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     229
 GePol: Fraction of low-weight points (<1% of avg)   =       7.49%
 GePol: Cavity surface area                          =    399.753 Ang**2
 GePol: Cavity volume                                =    451.250 Ang**3
 Leave Link  301 at Wed Jul 14 11:09:49 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.61D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   665   665   666   666   667 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Wed Jul 14 11:09:57 2021, MaxMem=  4294967296 cpu:       109.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 11:09:57 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-23516.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000069    0.000003   -0.000016 Ang=  -0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Wed Jul 14 11:10:04 2021, MaxMem=  4294967296 cpu:        89.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28017408.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.10D-15 for   3029.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.97D-15 for   2545   1518.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for   3029.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.63D-11 for   2881   2707.
 E= -3057.95905005095    
 DIIS: error= 2.98D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.95905005095     IErMin= 1 ErrMin= 2.98D-05
 ErrMax= 2.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-06 BMatP= 4.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.450 Goal=   None    Shift=    0.000
 Gap=     0.451 Goal=   None    Shift=    0.000
 RMSDP=1.44D-05 MaxDP=3.56D-03              OVMax= 3.21D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.44D-05    CP:  1.00D+00
 E= -3057.95905138415     Delta-E=       -0.000001333193 Rises=F Damp=F
 DIIS: error= 4.51D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.95905138415     IErMin= 2 ErrMin= 4.51D-06
 ErrMax= 4.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-08 BMatP= 4.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D+00 0.113D+01
 Coeff:     -0.129D+00 0.113D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.90D-06 MaxDP=5.16D-04 DE=-1.33D-06 OVMax= 8.69D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.68D-06    CP:  1.00D+00  1.01D+00
 E= -3057.95905143179     Delta-E=       -0.000000047646 Rises=F Damp=F
 DIIS: error= 8.88D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.95905143179     IErMin= 3 ErrMin= 8.88D-07
 ErrMax= 8.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-09 BMatP= 9.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.317D-01 0.210D+00 0.821D+00
 Coeff:     -0.317D-01 0.210D+00 0.821D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.99D-07 MaxDP=8.17D-05 DE=-4.76D-08 OVMax= 1.32D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.39D-07    CP:  1.00D+00  1.02D+00  9.19D-01
 E= -3057.95905143316     Delta-E=       -0.000000001363 Rises=F Damp=F
 DIIS: error= 9.29D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.95905143316     IErMin= 3 ErrMin= 8.88D-07
 ErrMax= 9.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-09 BMatP= 8.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.463D-02-0.791D-01 0.454D+00 0.620D+00
 Coeff:      0.463D-02-0.791D-01 0.454D+00 0.620D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.47D-07 MaxDP=1.93D-05 DE=-1.36D-09 OVMax= 6.82D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.08D-07    CP:  1.00D+00  1.02D+00  9.62D-01  8.89D-01
 E= -3057.95905143430     Delta-E=       -0.000000001148 Rises=F Damp=F
 DIIS: error= 3.26D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.95905143430     IErMin= 5 ErrMin= 3.26D-07
 ErrMax= 3.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-10 BMatP= 5.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.481D-02-0.565D-01 0.154D+00 0.293D+00 0.604D+00
 Coeff:      0.481D-02-0.565D-01 0.154D+00 0.293D+00 0.604D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.09D-08 MaxDP=8.79D-06 DE=-1.15D-09 OVMax= 1.59D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.30D-08    CP:  1.00D+00  1.02D+00  9.80D-01  8.66D-01  8.09D-01
 E= -3057.95905143421     Delta-E=        0.000000000093 Rises=F Damp=F
 DIIS: error= 2.19D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -3057.95905143430     IErMin= 6 ErrMin= 2.19D-07
 ErrMax= 2.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-11 BMatP= 3.91D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-02-0.146D-01 0.678D-02 0.458D-01 0.254D+00 0.706D+00
 Coeff:      0.149D-02-0.146D-01 0.678D-02 0.458D-01 0.254D+00 0.706D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.75D-08 MaxDP=1.88D-06 DE= 9.28D-11 OVMax= 1.55D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.00D+00  1.02D+00  9.81D-01  8.68D-01  7.92D-01
                    CP:  1.17D+00
 E= -3057.95905143420     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 1.89D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 5 EnMin= -3057.95905143430     IErMin= 7 ErrMin= 1.89D-07
 ErrMax= 1.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 4.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-03 0.390D-02-0.266D-01-0.350D-01 0.256D-02 0.358D+00
 Coeff-Com:  0.697D+00
 Coeff:     -0.195D-03 0.390D-02-0.266D-01-0.350D-01 0.256D-02 0.358D+00
 Coeff:      0.697D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.04D-08 MaxDP=1.19D-06 DE= 1.64D-11 OVMax= 1.50D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.38D-09    CP:  1.00D+00  1.02D+00  9.80D-01  8.79D-01  8.41D-01
                    CP:  1.19D+00  1.02D+00
 E= -3057.95905143430     Delta-E=       -0.000000000105 Rises=F Damp=F
 DIIS: error= 1.78D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 5 EnMin= -3057.95905143430     IErMin= 8 ErrMin= 1.78D-07
 ErrMax= 1.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-12 BMatP= 1.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.433D-03 0.491D-02-0.941D-02-0.209D-01-0.609D-01-0.809D-01
 Coeff-Com:  0.209D+00 0.959D+00
 Coeff:     -0.433D-03 0.491D-02-0.941D-02-0.209D-01-0.609D-01-0.809D-01
 Coeff:      0.209D+00 0.959D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.01D-09 MaxDP=2.68D-06 DE=-1.05D-10 OVMax= 1.88D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.15D-09    CP:  1.00D+00  1.02D+00  9.78D-01  8.83D-01  8.46D-01
                    CP:  1.24D+00  1.08D+00  1.24D+00
 E= -3057.95905143425     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 1.54D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 5 EnMin= -3057.95905143430     IErMin= 9 ErrMin= 1.54D-07
 ErrMax= 1.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-12 BMatP= 7.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-03-0.284D-02 0.197D-01 0.264D-01-0.149D-03-0.274D+00
 Coeff-Com: -0.515D+00-0.405D-01 0.179D+01
 Coeff:      0.135D-03-0.284D-02 0.197D-01 0.264D-01-0.149D-03-0.274D+00
 Coeff:     -0.515D+00-0.405D-01 0.179D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.13D-08 MaxDP=2.35D-06 DE= 4.64D-11 OVMax= 3.86D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.46D-09    CP:  1.00D+00  1.02D+00  9.79D-01  8.82D-01  8.42D-01
                    CP:  1.28D+00  1.32D+00  1.91D+00  2.09D+00
 E= -3057.95905143427     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin= 5 EnMin= -3057.95905143430     IErMin=10 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-12 BMatP= 5.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.658D-03-0.854D-02 0.263D-01 0.464D-01 0.764D-01-0.894D-01
 Coeff-Com: -0.650D+00-0.125D+01 0.126D+01 0.159D+01
 Coeff:      0.658D-03-0.854D-02 0.263D-01 0.464D-01 0.764D-01-0.894D-01
 Coeff:     -0.650D+00-0.125D+01 0.126D+01 0.159D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.76D-08 MaxDP=2.22D-06 DE=-1.36D-11 OVMax= 6.53D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.70D-09    CP:  1.00D+00  1.02D+00  9.80D-01  8.83D-01  8.41D-01
                    CP:  1.35D+00  1.52D+00  3.00D+00  3.00D+00  2.30D+00
 E= -3057.95905143432     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 3.15D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.95905143432     IErMin=11 ErrMin= 3.15D-08
 ErrMax= 3.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-13 BMatP= 3.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.997D-04-0.991D-03-0.176D-03 0.190D-02 0.143D-01 0.626D-01
 Coeff-Com:  0.263D-01-0.228D+00-0.308D+00 0.316D+00 0.112D+01
 Coeff:      0.997D-04-0.991D-03-0.176D-03 0.190D-02 0.143D-01 0.626D-01
 Coeff:      0.263D-01-0.228D+00-0.308D+00 0.316D+00 0.112D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.14D-09 MaxDP=8.44D-07 DE=-5.73D-11 OVMax= 2.37D-06

 Error on total polarization charges =  0.01612
 SCF Done:  E(UBHandHLYP) =  -3057.95905143     A.U. after   11 cycles
            NFock= 11  Conv=0.71D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053148175586D+03 PE=-1.253242483144D+04 EE= 3.773297333384D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul 14 11:20:36 2021, MaxMem=  4294967296 cpu:      8372.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.11945821D+03


 **** Warning!!: The largest beta MO coefficient is  0.11785436D+03

 Leave Link  801 at Wed Jul 14 11:20:36 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Wed Jul 14 11:20:44 2021, MaxMem=  4294967296 cpu:        96.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 11:20:44 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     217
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 13:05:36 2021, MaxMem=  4294967296 cpu:     21838.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.73D+02 1.37D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.20D+01 4.05D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.13D-01 1.17D-01.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 4.02D-03 3.85D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.79D-05 3.45D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 3.23D-07 4.27D-05.
    122 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.68D-09 3.19D-06.
     42 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 2.17D-11 2.40D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 2.25D-13 2.17D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 8.58D-15 3.64D-09.
      3 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 1.43D-15 1.73D-09.
      3 vectors produced by pass 11 Test12= 1.10D-13 1.00D-09 XBig12= 3.92D-15 3.35D-09.
      3 vectors produced by pass 12 Test12= 1.10D-13 1.00D-09 XBig12= 3.09D-15 3.17D-09.
      3 vectors produced by pass 13 Test12= 1.10D-13 1.00D-09 XBig12= 7.28D-15 4.59D-09.
      3 vectors produced by pass 14 Test12= 1.10D-13 1.00D-09 XBig12= 2.99D-15 3.26D-09.
      3 vectors produced by pass 15 Test12= 1.10D-13 1.00D-09 XBig12= 2.16D-15 2.04D-09.
      2 vectors produced by pass 16 Test12= 1.10D-13 1.00D-09 XBig12= 2.87D-15 2.54D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension  1018 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.68 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 15:53:07 2021, MaxMem=  4294967296 cpu:    140596.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     217
 Leave Link  701 at Wed Jul 14 15:54:01 2021, MaxMem=  4294967296 cpu:       750.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 15:54:01 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 16:09:29 2021, MaxMem=  4294967296 cpu:     13263.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.64747546D-02-1.46976308D+00-4.95229401D+00
 Polarizability= 2.66058389D+02-3.90407062D+00 2.27270887D+02
                -3.76083607D+00-4.87379047D+00 2.19704419D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000025   -0.000003851    0.000005124
      2        6           0.000000160   -0.000002447    0.000003118
      3        6          -0.000001489   -0.000001540    0.000006265
      4        1          -0.000003078    0.000000514    0.000007538
      5        1          -0.000001279   -0.000000874    0.000004782
      6        1          -0.000000676   -0.000003119    0.000008426
      7        6           0.000002325   -0.000005219    0.000001054
      8        1           0.000003465   -0.000006009   -0.000001128
      9        1           0.000002948   -0.000007819    0.000003009
     10        1           0.000002411   -0.000004303   -0.000000335
     11        6          -0.000001869   -0.000001269    0.000007971
     12        8          -0.000002730    0.000001047    0.000006854
     13        7           0.000001013   -0.000004099    0.000001057
     14        1           0.000002324   -0.000003819   -0.000000413
     15        1           0.000002393   -0.000005362    0.000003661
     16       29          -0.000000988    0.000001047    0.000001624
     17        1           0.000002586    0.000000953   -0.000008222
     18        1           0.000000113    0.000007442   -0.000011011
     19        1          -0.000001567    0.000008248   -0.000007416
     20        6           0.000000069    0.000006251   -0.000009052
     21        6           0.000000951    0.000003003   -0.000006465
     22        1          -0.000000886    0.000003087   -0.000001879
     23        6           0.000000606    0.000001176   -0.000003686
     24        1           0.000001543   -0.000001472   -0.000001907
     25        8          -0.000003836    0.000008257   -0.000001577
     26        6          -0.000000466    0.000003502   -0.000004394
     27        1           0.000001089    0.000005478   -0.000010739
     28        7           0.000001076    0.000000140   -0.000003153
     29        6          -0.000002448    0.000005695   -0.000000326
     30        8          -0.000003278    0.000004299    0.000001883
     31        1          -0.000005266    0.000009682    0.000000786
     32        1           0.000001797    0.000000368   -0.000005349
     33        8           0.000003119   -0.000001534   -0.000006270
     34        8          -0.000000654   -0.000003912    0.000005654
     35       17          -0.000002032    0.000005426   -0.000002033
     36        1           0.000000394   -0.000004939    0.000005263
     37        1           0.000001724    0.000000813   -0.000005963
     38        1           0.000004225   -0.000001996   -0.000008763
     39        1          -0.000001610   -0.000002804    0.000008605
     40        1          -0.000000437    0.000000013    0.000001225
     41        1           0.000000903   -0.000006554    0.000006527
     42        8          -0.000003465   -0.000001907    0.000011485
     43        1          -0.000002490   -0.000004574    0.000012047
     44        1          -0.000000365    0.000005158   -0.000006312
     45        1           0.000001589   -0.000001672   -0.000002396
     46        1           0.000002111   -0.000000504   -0.000005166
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012047 RMS     0.000004417
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 14 16:09:30 2021, MaxMem=  4294967296 cpu:         9.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000002035 RMS     0.000000284
 Search for a local minimum.
 Step number   7 out of a maximum of  276
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28369D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.21D-07 DEPred=-1.06D-08 R=-1.15D+01
 Trust test=-1.15D+01 RLast= 7.54D-03 DXMaxT set to 2.12D-01
 ITU= -1  1  1  1  1 -1  0
     Eigenvalues ---    0.00013   0.00063   0.00073   0.00087   0.00124
     Eigenvalues ---    0.00166   0.00178   0.00194   0.00219   0.00244
     Eigenvalues ---    0.00248   0.00285   0.00337   0.00391   0.00410
     Eigenvalues ---    0.00432   0.00484   0.00623   0.00649   0.00675
     Eigenvalues ---    0.00743   0.00810   0.00902   0.01249   0.01315
     Eigenvalues ---    0.01503   0.01763   0.01831   0.02031   0.02348
     Eigenvalues ---    0.02552   0.02860   0.03061   0.03258   0.03527
     Eigenvalues ---    0.03669   0.03820   0.03848   0.03934   0.03993
     Eigenvalues ---    0.04416   0.04480   0.04544   0.04704   0.04732
     Eigenvalues ---    0.04745   0.04780   0.04841   0.04865   0.04922
     Eigenvalues ---    0.04952   0.04970   0.05047   0.05107   0.05305
     Eigenvalues ---    0.05333   0.05452   0.05597   0.05936   0.06051
     Eigenvalues ---    0.06131   0.06383   0.06878   0.07297   0.09465
     Eigenvalues ---    0.11285   0.12641   0.12713   0.12971   0.13013
     Eigenvalues ---    0.13145   0.13582   0.14352   0.14574   0.15155
     Eigenvalues ---    0.15452   0.15664   0.15701   0.16206   0.16526
     Eigenvalues ---    0.17113   0.17611   0.18069   0.19264   0.19417
     Eigenvalues ---    0.19531   0.20300   0.20990   0.22410   0.24251
     Eigenvalues ---    0.24316   0.27620   0.27938   0.30314   0.30461
     Eigenvalues ---    0.31257   0.31637   0.31703   0.32598   0.34164
     Eigenvalues ---    0.34273   0.34817   0.34970   0.35037   0.35089
     Eigenvalues ---    0.35194   0.35310   0.35391   0.35455   0.35573
     Eigenvalues ---    0.35580   0.36124   0.36151   0.36222   0.36278
     Eigenvalues ---    0.36764   0.37161   0.41336   0.42270   0.45987
     Eigenvalues ---    0.47279   0.49388   0.49651   0.53134   0.54935
     Eigenvalues ---    0.55927   0.57229   0.57584   0.57863   0.80198
     Eigenvalues ---    0.80343   1.01249
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4    3
 RFO step:  Lambda=-5.58107764D-11.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.21D-05 SmlDif=  1.00D-05
 RMS Error=  0.1163550161D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.90701    0.07436    0.01738    0.00140   -0.00015
 Iteration  1 RMS(Cart)=  0.00004004 RMS(Int)=  0.00000001
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000001
 ITry= 1 IFail=0 DXMaxC= 4.11D-04 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92637   0.00000   0.00000   0.00000   0.00000   2.92637
    R2        2.86575   0.00000   0.00000   0.00000   0.00000   2.86575
    R3        2.77910   0.00000   0.00000   0.00000   0.00000   2.77910
    R4        2.05388   0.00000   0.00000   0.00000   0.00000   2.05388
    R5        2.88115   0.00000   0.00000   0.00000   0.00000   2.88115
    R6        2.88467   0.00000   0.00000   0.00000   0.00000   2.88467
    R7        2.05330   0.00000   0.00000   0.00000   0.00000   2.05330
    R8        2.04930   0.00000   0.00000   0.00000   0.00000   2.04930
    R9        2.04898   0.00000   0.00000   0.00000   0.00000   2.04898
   R10        2.05647   0.00000   0.00000   0.00000   0.00000   2.05647
   R11        2.04974   0.00000   0.00000   0.00000   0.00000   2.04974
   R12        2.05396   0.00000   0.00000   0.00000   0.00000   2.05396
   R13        2.04988   0.00000   0.00000   0.00000   0.00000   2.04988
   R14        2.29472   0.00000   0.00000   0.00000   0.00000   2.29472
   R15        2.45950   0.00000   0.00000   0.00000   0.00000   2.45950
   R16        3.81964   0.00000   0.00000  -0.00001  -0.00001   3.81963
   R17        1.91088   0.00000   0.00000   0.00000   0.00000   1.91088
   R18        1.90602   0.00000   0.00000   0.00000   0.00000   1.90602
   R19        3.86689   0.00000   0.00000   0.00001   0.00001   3.86690
   R20        4.03141   0.00000   0.00002   0.00000   0.00002   4.03143
   R21        4.81880   0.00000   0.00003   0.00008   0.00011   4.81891
   R22        3.84286   0.00000   0.00000  -0.00001  -0.00001   3.84285
   R23        3.84614   0.00000   0.00000   0.00001   0.00001   3.84616
   R24        4.80806   0.00000   0.00004  -0.00002   0.00002   4.80808
   R25        2.05571   0.00000   0.00000   0.00000   0.00000   2.05571
   R26        2.05251   0.00000   0.00000   0.00000   0.00000   2.05251
   R27        2.04727   0.00000   0.00000   0.00000   0.00000   2.04727
   R28        2.88157   0.00000   0.00000   0.00000   0.00000   2.88157
   R29        2.05101   0.00000   0.00000   0.00000   0.00000   2.05101
   R30        2.88319   0.00000   0.00000   0.00000   0.00000   2.88319
   R31        2.91352   0.00000   0.00000   0.00000   0.00000   2.91352
   R32        2.05255   0.00000   0.00000   0.00000   0.00000   2.05255
   R33        2.05372   0.00000   0.00000   0.00000   0.00000   2.05372
   R34        2.04982   0.00000   0.00000   0.00000   0.00000   2.04982
   R35        2.45397   0.00000   0.00000   0.00000   0.00000   2.45397
   R36        1.81651   0.00000   0.00000   0.00000   0.00000   1.81651
   R37        2.78187   0.00000   0.00000   0.00000   0.00000   2.78187
   R38        2.85862   0.00000   0.00000   0.00000   0.00000   2.85862
   R39        2.05398   0.00000   0.00000   0.00000   0.00000   2.05398
   R40        1.90673   0.00000   0.00000   0.00000   0.00000   1.90673
   R41        1.91388   0.00000   0.00000   0.00000   0.00000   1.91388
   R42        2.29730   0.00000   0.00000   0.00000   0.00000   2.29729
   R43        1.81885   0.00000   0.00000   0.00000   0.00000   1.81885
   R44        1.79999   0.00000   0.00000   0.00000   0.00000   1.79999
   R45        3.94240   0.00000   0.00000  -0.00001  -0.00001   3.94239
   R46        1.80226   0.00000   0.00000   0.00000   0.00000   1.80226
   R47        1.80261   0.00000   0.00000   0.00000   0.00000   1.80261
   R48        4.36880   0.00000   0.00000   0.00000   0.00000   4.36880
   R49        1.80889   0.00000   0.00000   0.00000   0.00000   1.80889
    A1        1.95931   0.00000   0.00000   0.00000   0.00000   1.95932
    A2        1.93560   0.00000   0.00000   0.00000   0.00000   1.93560
    A3        1.89748   0.00000   0.00000   0.00000   0.00000   1.89748
    A4        1.85755   0.00000   0.00000   0.00000   0.00000   1.85755
    A5        1.88522   0.00000   0.00000   0.00000   0.00000   1.88522
    A6        1.92809   0.00000   0.00000   0.00000   0.00000   1.92809
    A7        1.98119   0.00000   0.00000   0.00000   0.00000   1.98119
    A8        1.91246   0.00000   0.00000   0.00000   0.00000   1.91246
    A9        1.85626   0.00000   0.00000   0.00000   0.00000   1.85626
   A10        1.91787   0.00000   0.00000   0.00000   0.00000   1.91786
   A11        1.88861   0.00000   0.00000   0.00000   0.00000   1.88862
   A12        1.90525   0.00000   0.00000   0.00000   0.00000   1.90525
   A13        1.97014   0.00000   0.00000   0.00000   0.00000   1.97015
   A14        1.90247   0.00000   0.00000   0.00000   0.00000   1.90247
   A15        1.95010   0.00000   0.00000   0.00000   0.00000   1.95010
   A16        1.86991   0.00000   0.00000   0.00000   0.00000   1.86990
   A17        1.89952   0.00000   0.00000   0.00000   0.00000   1.89953
   A18        1.86719   0.00000   0.00000   0.00000   0.00000   1.86719
   A19        1.97376   0.00000   0.00000   0.00000   0.00000   1.97376
   A20        1.93253   0.00000   0.00000   0.00000   0.00000   1.93253
   A21        1.91072   0.00000   0.00000   0.00000   0.00000   1.91071
   A22        1.88753   0.00000   0.00000   0.00000   0.00000   1.88753
   A23        1.87102   0.00000   0.00000   0.00000   0.00000   1.87102
   A24        1.88530   0.00000   0.00000   0.00000   0.00000   1.88530
   A25        2.12292   0.00000   0.00000   0.00000   0.00000   2.12291
   A26        2.09190   0.00000   0.00000   0.00000   0.00001   2.09191
   A27        2.06837   0.00000   0.00000   0.00000   0.00000   2.06836
   A28        2.00247   0.00000   0.00000   0.00000   0.00001   2.00248
   A29        1.95594   0.00000   0.00000   0.00000   0.00000   1.95594
   A30        1.92262   0.00000   0.00000   0.00000   0.00000   1.92262
   A31        1.93923   0.00000   0.00000   0.00000   0.00000   1.93923
   A32        1.87515   0.00000   0.00000   0.00000   0.00000   1.87515
   A33        1.91178   0.00000   0.00000  -0.00001  -0.00001   1.91177
   A34        1.85533   0.00000   0.00001   0.00000   0.00001   1.85534
   A35        2.47740   0.00000  -0.00001   0.00001   0.00000   2.47740
   A36        1.86861   0.00000   0.00000  -0.00001  -0.00001   1.86860
   A37        1.41256   0.00000   0.00000   0.00000   0.00000   1.41256
   A38        1.68133   0.00000  -0.00001   0.00000   0.00000   1.68133
   A39        1.38395   0.00000   0.00002   0.00002   0.00003   1.38399
   A40        1.75054   0.00000   0.00000   0.00000   0.00000   1.75054
   A41        1.41346   0.00000   0.00000   0.00002   0.00002   1.41349
   A42        1.40658   0.00000   0.00000   0.00000   0.00000   1.40659
   A43        1.59011   0.00000  -0.00003   0.00000  -0.00004   1.59007
   A44        1.53799   0.00000  -0.00001  -0.00002  -0.00003   1.53796
   A45        1.89110   0.00000   0.00000   0.00000   0.00000   1.89110
   A46        1.94072   0.00000   0.00000   0.00000   0.00000   1.94072
   A47        1.88253   0.00000   0.00000   0.00000   0.00000   1.88253
   A48        1.95322   0.00000   0.00000   0.00000   0.00000   1.95322
   A49        1.88522   0.00000   0.00000   0.00000   0.00000   1.88522
   A50        1.90888   0.00000   0.00000   0.00000   0.00000   1.90888
   A51        1.86784   0.00000   0.00000   0.00000   0.00000   1.86785
   A52        1.88586   0.00000   0.00000   0.00000   0.00000   1.88586
   A53        1.81021   0.00000   0.00000   0.00000   0.00000   1.81021
   A54        1.94860   0.00000   0.00000   0.00000   0.00000   1.94860
   A55        1.97051   0.00000   0.00000   0.00000   0.00000   1.97051
   A56        1.97044   0.00000   0.00000   0.00000   0.00000   1.97044
   A57        1.94283   0.00000   0.00000   0.00000   0.00000   1.94283
   A58        1.96793   0.00000   0.00000   0.00000   0.00000   1.96793
   A59        1.91543   0.00000   0.00000   0.00000   0.00000   1.91544
   A60        1.88595   0.00000   0.00000   0.00000   0.00000   1.88595
   A61        1.87866   0.00000   0.00000   0.00000   0.00000   1.87866
   A62        1.86946   0.00000   0.00000   0.00000   0.00000   1.86946
   A63        1.92805   0.00000   0.00000   0.00000   0.00000   1.92805
   A64        1.97246   0.00000   0.00000   0.00000   0.00000   1.97246
   A65        2.02554   0.00000   0.00000   0.00000   0.00000   2.02554
   A66        1.89691   0.00000   0.00000   0.00000   0.00000   1.89691
   A67        1.86796   0.00000   0.00000   0.00000   0.00000   1.86796
   A68        1.86963   0.00000   0.00000   0.00000   0.00000   1.86963
   A69        1.81966   0.00000   0.00000   0.00000   0.00000   1.81966
   A70        1.93237   0.00000   0.00000   0.00000   0.00000   1.93237
   A71        1.91500   0.00000  -0.00001   0.00000   0.00000   1.91499
   A72        1.89534   0.00000   0.00000   0.00000   0.00000   1.89534
   A73        1.92335   0.00000   0.00000   0.00000   0.00000   1.92335
   A74        1.93316   0.00000   0.00000   0.00000   0.00000   1.93316
   A75        1.86316   0.00000   0.00000   0.00000   0.00000   1.86316
   A76        2.01755   0.00000   0.00000   0.00000   0.00000   2.01755
   A77        2.13064   0.00000   0.00000   0.00000   0.00000   2.13064
   A78        2.13427   0.00000   0.00000   0.00000   0.00000   2.13427
   A79        1.98113   0.00000   0.00000   0.00000   0.00000   1.98113
   A80        1.66735   0.00000   0.00000   0.00001   0.00000   1.66735
   A81        2.34410   0.00000   0.00000   0.00000   0.00000   2.34409
   A82        1.46728   0.00000   0.00000   0.00000   0.00000   1.46728
   A83        1.86700   0.00000   0.00000   0.00000   0.00000   1.86700
   A84        1.60303   0.00000   0.00001   0.00000   0.00001   1.60303
   A85        2.31662   0.00000  -0.00001   0.00000   0.00000   2.31661
   A86        1.03606   0.00000  -0.00001   0.00000  -0.00001   1.03605
   A87        1.89479   0.00000  -0.00016   0.00007  -0.00009   1.89469
   A88        2.36777   0.00000   0.00015  -0.00005   0.00010   2.36787
   A89        2.29018   0.00000   0.00004   0.00000   0.00004   2.29022
   A90        1.99132   0.00000   0.00001  -0.00002  -0.00001   1.99131
   A91        1.84115   0.00000   0.00000   0.00000   0.00000   1.84115
   A92        2.55074   0.00000   0.00000   0.00000   0.00000   2.55074
   A93        1.97500   0.00000   0.00000   0.00000   0.00000   1.97501
   A94        2.52435   0.00000  -0.00001   0.00001   0.00000   2.52435
   A95        3.16310   0.00000   0.00000   0.00000   0.00000   3.16310
   A96        3.09389   0.00000   0.00000   0.00000   0.00000   3.09389
   A97        2.96674   0.00000  -0.00002   0.00001   0.00000   2.96673
   A98        3.32788   0.00000   0.00001   0.00000   0.00001   3.32788
    D1        0.83488   0.00000   0.00004   0.00000   0.00004   0.83492
    D2        2.98616   0.00000   0.00004   0.00000   0.00004   2.98620
    D3       -1.23983   0.00000   0.00004   0.00000   0.00004  -1.23979
    D4        2.91029   0.00000   0.00004   0.00000   0.00004   2.91033
    D5       -1.22161   0.00000   0.00004   0.00000   0.00004  -1.22158
    D6        0.83558   0.00000   0.00004   0.00000   0.00004   0.83562
    D7       -1.24975   0.00000   0.00004   0.00000   0.00004  -1.24971
    D8        0.90153   0.00000   0.00004   0.00000   0.00004   0.90156
    D9        2.95872   0.00000   0.00004   0.00000   0.00004   2.95876
   D10        1.72463   0.00000  -0.00001   0.00001   0.00000   1.72462
   D11       -1.41534   0.00000  -0.00001   0.00000   0.00000  -1.41535
   D12       -0.39608   0.00000  -0.00001   0.00001   0.00000  -0.39609
   D13        2.74713   0.00000  -0.00001   0.00000   0.00000   2.74713
   D14       -2.46677   0.00000  -0.00001   0.00001   0.00000  -2.46677
   D15        0.67644   0.00000   0.00000   0.00000   0.00000   0.67644
   D16        0.41755   0.00000   0.00000  -0.00001  -0.00001   0.41754
   D17        2.50422   0.00000  -0.00001  -0.00001  -0.00002   2.50420
   D18       -1.72762   0.00000   0.00000   0.00000   0.00000  -1.72763
   D19        2.55331   0.00000  -0.00001  -0.00001  -0.00002   2.55329
   D20       -1.64321   0.00000  -0.00001  -0.00001  -0.00002  -1.64323
   D21        0.40813   0.00000   0.00000   0.00000   0.00000   0.40813
   D22       -1.68754   0.00000  -0.00001  -0.00001  -0.00002  -1.68756
   D23        0.39912   0.00000  -0.00001  -0.00001  -0.00002   0.39910
   D24        2.45047   0.00000   0.00000   0.00000   0.00000   2.45046
   D25       -1.12167   0.00000   0.00005   0.00000   0.00005  -1.12163
   D26        3.08594   0.00000   0.00005   0.00000   0.00005   3.08598
   D27        1.02604   0.00000   0.00005   0.00000   0.00005   1.02609
   D28        3.01320   0.00000   0.00005   0.00000   0.00004   3.01325
   D29        0.93763   0.00000   0.00005   0.00000   0.00005   0.93767
   D30       -1.12227   0.00000   0.00005   0.00000   0.00005  -1.12222
   D31        0.93437   0.00000   0.00005   0.00000   0.00005   0.93442
   D32       -1.14121   0.00000   0.00005   0.00000   0.00005  -1.14116
   D33        3.08208   0.00000   0.00006   0.00000   0.00005   3.08214
   D34        0.99003   0.00000   0.00003   0.00000   0.00002   0.99006
   D35       -1.13151   0.00000   0.00003   0.00000   0.00002  -1.13148
   D36        3.07493   0.00000   0.00003   0.00000   0.00002   3.07496
   D37       -3.10495   0.00000   0.00003   0.00000   0.00003  -3.10493
   D38        1.05669   0.00000   0.00003   0.00000   0.00002   1.05672
   D39       -1.02005   0.00000   0.00003   0.00000   0.00003  -1.02002
   D40       -1.03635   0.00000   0.00003   0.00000   0.00003  -1.03632
   D41        3.12530   0.00000   0.00003   0.00000   0.00002   3.12532
   D42        1.04856   0.00000   0.00003   0.00000   0.00002   1.04858
   D43        0.16920   0.00000   0.00002  -0.00001   0.00001   0.16920
   D44       -2.97400   0.00000   0.00001  -0.00001   0.00001  -2.97399
   D45       -0.03726   0.00000  -0.00001   0.00000  -0.00001  -0.03728
   D46        3.10591   0.00000  -0.00001   0.00000  -0.00001   3.10589
   D47        0.07155   0.00000  -0.00001   0.00001  -0.00001   0.07154
   D48        3.02685   0.00000  -0.00002   0.00001  -0.00001   3.02684
   D49        1.51065   0.00000  -0.00001   0.00002   0.00001   1.51066
   D50       -2.92540   0.00000  -0.00004   0.00002  -0.00002  -2.92542
   D51        1.27640   0.00000  -0.00003   0.00001  -0.00001   1.27639
   D52       -0.74691   0.00000  -0.00003   0.00001  -0.00001  -0.74692
   D53       -2.32732   0.00000  -0.00003   0.00002  -0.00002  -2.32734
   D54        1.84159   0.00000  -0.00003   0.00001  -0.00001   1.84158
   D55       -0.16670   0.00000  -0.00003   0.00001  -0.00002  -0.16672
   D56        1.68726   0.00000   0.00001   0.00002   0.00003   1.68729
   D57       -2.46085   0.00000   0.00001   0.00002   0.00003  -2.46082
   D58       -0.41535   0.00000   0.00001   0.00002   0.00003  -0.41532
   D59       -0.28476   0.00000   0.00001   0.00000   0.00001  -0.28475
   D60        3.03169   0.00000   0.00002  -0.00001   0.00001   3.03170
   D61       -1.68965   0.00000  -0.00001  -0.00002  -0.00002  -1.68967
   D62       -2.45516   0.00000   0.00001   0.00000   0.00001  -2.45515
   D63        0.86129   0.00000   0.00003  -0.00001   0.00002   0.86131
   D64        2.42314   0.00000  -0.00001  -0.00001  -0.00002   2.42312
   D65        1.80709   0.00000   0.00001   0.00000   0.00001   1.80710
   D66       -1.15965   0.00000   0.00003  -0.00001   0.00002  -1.15963
   D67        0.40220   0.00000  -0.00001  -0.00001  -0.00002   0.40218
   D68        2.79287   0.00000   0.00003  -0.00002   0.00001   2.79288
   D69        0.56252   0.00000   0.00003  -0.00001   0.00001   0.56253
   D70       -1.44597   0.00000   0.00003  -0.00001   0.00001  -1.44596
   D71        1.11012   0.00000   0.00003  -0.00001   0.00002   1.11014
   D72       -3.07365   0.00000   0.00003   0.00000   0.00002  -3.07362
   D73       -0.48316   0.00000   0.00002  -0.00001   0.00001  -0.48315
   D74        0.37042   0.00000  -0.00001  -0.00001  -0.00002   0.37040
   D75        2.59596   0.00000   0.00012  -0.00005   0.00007   2.59603
   D76       -1.27318   0.00000   0.00007  -0.00001   0.00005  -1.27312
   D77       -2.95317   0.00000  -0.00002   0.00001  -0.00001  -2.95318
   D78        1.20328   0.00000  -0.00001   0.00001  -0.00001   1.20327
   D79       -0.82718   0.00000  -0.00001   0.00001   0.00000  -0.82719
   D80        0.38129   0.00000  -0.00001   0.00001   0.00000   0.38129
   D81       -1.74545   0.00000   0.00000   0.00001   0.00000  -1.74545
   D82        2.50728   0.00000   0.00000   0.00001   0.00000   2.50728
   D83        1.91563   0.00000  -0.00001  -0.00001  -0.00002   1.91560
   D84       -0.21111   0.00000  -0.00001  -0.00001  -0.00002  -0.21113
   D85       -2.24157   0.00000  -0.00001  -0.00001  -0.00002  -2.24159
   D86        3.02507   0.00000   0.00002  -0.00001   0.00000   3.02507
   D87       -0.28331   0.00000   0.00000   0.00000   0.00000  -0.28331
   D88       -1.87914   0.00000   0.00003   0.00000   0.00003  -1.87911
   D89       -1.61161   0.00000   0.00001   0.00001   0.00002  -1.61159
   D90        3.12774   0.00000   0.00027  -0.00008   0.00019   3.12792
   D91        0.66120   0.00000   0.00018  -0.00004   0.00014   0.66133
   D92       -0.17359   0.00000   0.00000   0.00001   0.00001  -0.17358
   D93       -1.71742   0.00000   0.00027  -0.00009   0.00018  -1.71724
   D94        2.09922   0.00000   0.00018  -0.00005   0.00013   2.09935
   D95        1.57615   0.00000   0.00001   0.00001   0.00002   1.57616
   D96        0.03231   0.00000   0.00027  -0.00009   0.00019   0.03249
   D97       -2.43423   0.00000   0.00018  -0.00005   0.00013  -2.43410
   D98        2.98197   0.00000   0.00001   0.00001   0.00002   2.98199
   D99        1.43813   0.00000   0.00027  -0.00009   0.00019   1.43832
   D100      -1.02841   0.00000   0.00018  -0.00005   0.00013  -1.02828
   D101      -1.07372   0.00000   0.00001   0.00000   0.00001  -1.07371
   D102      -3.13397   0.00000   0.00000   0.00000   0.00001  -3.13396
   D103       0.90700   0.00000   0.00001   0.00000   0.00001   0.90701
   D104       3.09186   0.00000   0.00001   0.00000   0.00001   3.09186
   D105       1.03161   0.00000   0.00000   0.00000   0.00001   1.03161
   D106      -1.21061   0.00000   0.00001   0.00000   0.00001  -1.21060
   D107       1.00349   0.00000   0.00001   0.00000   0.00001   1.00350
   D108      -1.05676   0.00000   0.00000   0.00000   0.00001  -1.05675
   D109       2.98421   0.00000   0.00001   0.00000   0.00001   2.98421
   D110      -3.08858   0.00000   0.00001   0.00000   0.00001  -3.08857
   D111       1.07173   0.00000   0.00001   0.00000   0.00001   1.07174
   D112      -1.01066   0.00000   0.00001   0.00000   0.00001  -1.01065
   D113      -1.03916   0.00000   0.00001   0.00000   0.00001  -1.03915
   D114       3.12115   0.00000   0.00001   0.00000   0.00001   3.12116
   D115       1.03876   0.00000   0.00001   0.00000   0.00001   1.03877
   D116       1.20309   0.00000   0.00001   0.00000   0.00001   1.20310
   D117      -0.91978   0.00000   0.00001   0.00000   0.00001  -0.91977
   D118      -3.00217   0.00000   0.00001   0.00000   0.00001  -3.00216
   D119      -0.75371   0.00000   0.00000   0.00000   0.00000  -0.75371
   D120      -2.92105   0.00000   0.00000   0.00000   0.00000  -2.92105
   D121       1.31923   0.00000   0.00000   0.00000   0.00000   1.31923
   D122      -2.76922   0.00000   0.00000   0.00000   0.00000  -2.76922
   D123       1.34663   0.00000   0.00000   0.00000   0.00000   1.34663
   D124      -0.69628   0.00000   0.00000   0.00000   0.00000  -0.69628
   D125       1.28314   0.00000   0.00000   0.00000   0.00000   1.28314
   D126      -0.88420   0.00000   0.00000   0.00000   0.00000  -0.88419
   D127      -2.92710   0.00000   0.00000   0.00000   0.00000  -2.92710
   D128      -3.09089   0.00000   0.00000   0.00000   0.00000  -3.09089
   D129       0.01062   0.00000   0.00000   0.00000   0.00000   0.01062
   D130      -2.65698   0.00000   0.00002  -0.00001   0.00000  -2.65698
   D131      -0.53515   0.00000   0.00001  -0.00001   0.00000  -0.53516
   D132       1.52258   0.00000   0.00001  -0.00001   0.00000   1.52257
   D133      -0.40572   0.00000   0.00001  -0.00001   0.00000  -0.40571
   D134       1.71611   0.00000   0.00001  -0.00001   0.00000   1.71611
   D135      -2.50934   0.00000   0.00001  -0.00001   0.00000  -2.50934
   D136       1.53751   0.00000   0.00002  -0.00001   0.00000   1.53751
   D137      -2.62385   0.00000   0.00001  -0.00001   0.00000  -2.62385
   D138      -0.56612   0.00000   0.00001  -0.00001   0.00000  -0.56612
   D139      -0.76401   0.00000  -0.00002   0.00001  -0.00001  -0.76402
   D140       2.41776   0.00000  -0.00002   0.00001  -0.00001   2.41775
   D141      -2.98438   0.00000  -0.00001   0.00001   0.00000  -2.98438
   D142       0.19739   0.00000  -0.00002   0.00001  -0.00001   0.19739
   D143       1.32139   0.00000  -0.00002   0.00001  -0.00001   1.32138
   D144      -1.78003   0.00000  -0.00002   0.00001  -0.00001  -1.78004
   D145       0.07946   0.00000   0.00000  -0.00002  -0.00002   0.07945
   D146       2.20496   0.00000   0.00000  -0.00002  -0.00001   2.20495
   D147      -1.98411   0.00000   0.00000  -0.00002  -0.00001  -1.98413
   D148      -2.97807   0.00000   0.00001   0.00000   0.00000  -2.97807
   D149       0.12076   0.00000   0.00001   0.00000   0.00001   0.12077
   D150      -0.76166   0.00000   0.00000   0.00000   0.00000  -0.76166
   D151       3.08235   0.00000   0.00000   0.00000   0.00000   3.08236
   D152       0.70822   0.00000   0.00001  -0.00001   0.00000   0.70822
   D153       0.55611   0.00000   0.00000   0.00001   0.00002   0.55613
   D154      -1.10844   0.00000   0.00001   0.00001   0.00002  -1.10843
   D155      -3.12083   0.00000   0.00000   0.00001   0.00001  -3.12082
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000411     0.001800     YES
 RMS     Displacement     0.000040     0.001200     YES
 Predicted change in Energy=-2.041269D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5486         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.5165         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.4706         -DE/DX =    0.0                 !
 ! R4    R(1,41)                 1.0869         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5246         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5265         -DE/DX =    0.0                 !
 ! R7    R(2,40)                 1.0866         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.0844         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0843         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0882         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.0847         -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.0869         -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.0848         -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.2143         -DE/DX =    0.0                 !
 ! R15   R(11,42)                1.3015         -DE/DX =    0.0                 !
 ! R16   R(12,16)                2.0213         -DE/DX =    0.0                 !
 ! R17   R(13,14)                1.0112         -DE/DX =    0.0                 !
 ! R18   R(13,15)                1.0086         -DE/DX =    0.0                 !
 ! R19   R(13,16)                2.0463         -DE/DX =    0.0                 !
 ! R20   R(14,33)                2.1333         -DE/DX =    0.0                 !
 ! R21   R(15,34)                2.55           -DE/DX =    0.0                 !
 ! R22   R(16,28)                2.0336         -DE/DX =    0.0                 !
 ! R23   R(16,30)                2.0353         -DE/DX =    0.0                 !
 ! R24   R(16,34)                2.5443         -DE/DX =    0.0                 !
 ! R25   R(17,21)                1.0878         -DE/DX =    0.0                 !
 ! R26   R(18,20)                1.0861         -DE/DX =    0.0                 !
 ! R27   R(19,20)                1.0834         -DE/DX =    0.0                 !
 ! R28   R(20,21)                1.5249         -DE/DX =    0.0                 !
 ! R29   R(20,27)                1.0853         -DE/DX =    0.0                 !
 ! R30   R(21,23)                1.5257         -DE/DX =    0.0                 !
 ! R31   R(21,26)                1.5418         -DE/DX =    0.0                 !
 ! R32   R(22,23)                1.0862         -DE/DX =    0.0                 !
 ! R33   R(23,24)                1.0868         -DE/DX =    0.0                 !
 ! R34   R(23,32)                1.0847         -DE/DX =    0.0                 !
 ! R35   R(25,29)                1.2986         -DE/DX =    0.0                 !
 ! R36   R(25,31)                0.9613         -DE/DX =    0.0                 !
 ! R37   R(26,28)                1.4721         -DE/DX =    0.0                 !
 ! R38   R(26,29)                1.5127         -DE/DX =    0.0                 !
 ! R39   R(26,44)                1.0869         -DE/DX =    0.0                 !
 ! R40   R(28,45)                1.009          -DE/DX =    0.0                 !
 ! R41   R(28,46)                1.0128         -DE/DX =    0.0                 !
 ! R42   R(29,30)                1.2157         -DE/DX =    0.0                 !
 ! R43   R(33,37)                0.9625         -DE/DX =    0.0                 !
 ! R44   R(33,38)                0.9525         -DE/DX =    0.0                 !
 ! R45   R(33,46)                2.0862         -DE/DX =    0.0                 !
 ! R46   R(34,36)                0.9537         -DE/DX =    0.0                 !
 ! R47   R(34,39)                0.9539         -DE/DX =    0.0                 !
 ! R48   R(35,37)                2.3119         -DE/DX =    0.0                 !
 ! R49   R(42,43)                0.9572         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             112.2604         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             110.9019         -DE/DX =    0.0                 !
 ! A3    A(2,1,41)             108.7176         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            106.43           -DE/DX =    0.0                 !
 ! A5    A(11,1,41)            108.0151         -DE/DX =    0.0                 !
 ! A6    A(13,1,41)            110.4716         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              113.5137         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              109.5758         -DE/DX =    0.0                 !
 ! A9    A(1,2,40)             106.3557         -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              109.8857         -DE/DX =    0.0                 !
 ! A11   A(3,2,40)             108.2096         -DE/DX =    0.0                 !
 ! A12   A(7,2,40)             109.1629         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              112.8808         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              109.0036         -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              111.7326         -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              107.1377         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              108.8347         -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              106.9823         -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              113.0882         -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              110.7258         -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.4759         -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              108.1477         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             107.2018         -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             108.0198         -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            121.6341         -DE/DX =    0.0                 !
 ! A26   A(1,11,42)            119.8572         -DE/DX =    0.0                 !
 ! A27   A(12,11,42)           118.5086         -DE/DX =    0.0                 !
 ! A28   A(11,12,16)           114.7334         -DE/DX =    0.0                 !
 ! A29   A(1,13,14)            112.0673         -DE/DX =    0.0                 !
 ! A30   A(1,13,15)            110.1582         -DE/DX =    0.0                 !
 ! A31   A(1,13,16)            111.1097         -DE/DX =    0.0                 !
 ! A32   A(14,13,15)           107.4384         -DE/DX =    0.0                 !
 ! A33   A(14,13,16)           109.5369         -DE/DX =    0.0                 !
 ! A34   A(15,13,16)           106.3028         -DE/DX =    0.0                 !
 ! A35   A(13,14,33)           141.9448         -DE/DX =    0.0                 !
 ! A36   A(13,15,34)           107.0637         -DE/DX =    0.0                 !
 ! A37   A(12,16,13)            80.9338         -DE/DX =    0.0                 !
 ! A38   A(12,16,30)            96.3333         -DE/DX =    0.0                 !
 ! A39   A(12,16,34)            79.2947         -DE/DX =    0.0                 !
 ! A40   A(13,16,28)           100.2985         -DE/DX =    0.0                 !
 ! A41   A(13,16,34)            80.9855         -DE/DX =    0.0                 !
 ! A42   A(28,16,30)            80.5914         -DE/DX =    0.0                 !
 ! A43   A(28,16,34)            91.1067         -DE/DX =    0.0                 !
 ! A44   A(30,16,34)            88.1204         -DE/DX =    0.0                 !
 ! A45   A(18,20,19)           108.352          -DE/DX =    0.0                 !
 ! A46   A(18,20,21)           111.1953         -DE/DX =    0.0                 !
 ! A47   A(18,20,27)           107.8613         -DE/DX =    0.0                 !
 ! A48   A(19,20,21)           111.9114         -DE/DX =    0.0                 !
 ! A49   A(19,20,27)           108.0153         -DE/DX =    0.0                 !
 ! A50   A(21,20,27)           109.3707         -DE/DX =    0.0                 !
 ! A51   A(17,21,20)           107.0196         -DE/DX =    0.0                 !
 ! A52   A(17,21,23)           108.0519         -DE/DX =    0.0                 !
 ! A53   A(17,21,26)           103.7176         -DE/DX =    0.0                 !
 ! A54   A(20,21,23)           111.6466         -DE/DX =    0.0                 !
 ! A55   A(20,21,26)           112.902          -DE/DX =    0.0                 !
 ! A56   A(23,21,26)           112.8982         -DE/DX =    0.0                 !
 ! A57   A(21,23,22)           111.3162         -DE/DX =    0.0                 !
 ! A58   A(21,23,24)           112.7539         -DE/DX =    0.0                 !
 ! A59   A(21,23,32)           109.7463         -DE/DX =    0.0                 !
 ! A60   A(22,23,24)           108.0568         -DE/DX =    0.0                 !
 ! A61   A(22,23,32)           107.6391         -DE/DX =    0.0                 !
 ! A62   A(24,23,32)           107.1122         -DE/DX =    0.0                 !
 ! A63   A(29,25,31)           110.469          -DE/DX =    0.0                 !
 ! A64   A(21,26,28)           113.0135         -DE/DX =    0.0                 !
 ! A65   A(21,26,29)           116.0549         -DE/DX =    0.0                 !
 ! A66   A(21,26,44)           108.6848         -DE/DX =    0.0                 !
 ! A67   A(28,26,29)           107.0261         -DE/DX =    0.0                 !
 ! A68   A(28,26,44)           107.1219         -DE/DX =    0.0                 !
 ! A69   A(29,26,44)           104.259          -DE/DX =    0.0                 !
 ! A70   A(16,28,26)           110.7164         -DE/DX =    0.0                 !
 ! A71   A(16,28,45)           109.7214         -DE/DX =    0.0                 !
 ! A72   A(16,28,46)           108.595          -DE/DX =    0.0                 !
 ! A73   A(26,28,45)           110.2001         -DE/DX =    0.0                 !
 ! A74   A(26,28,46)           110.7619         -DE/DX =    0.0                 !
 ! A75   A(45,28,46)           106.7513         -DE/DX =    0.0                 !
 ! A76   A(25,29,26)           115.597          -DE/DX =    0.0                 !
 ! A77   A(25,29,30)           122.0766         -DE/DX =    0.0                 !
 ! A78   A(26,29,30)           122.2847         -DE/DX =    0.0                 !
 ! A79   A(16,30,29)           113.5104         -DE/DX =    0.0                 !
 ! A80   A(14,33,37)            95.5322         -DE/DX =    0.0                 !
 ! A81   A(14,33,38)           134.3068         -DE/DX =    0.0                 !
 ! A82   A(14,33,46)            84.0688         -DE/DX =    0.0                 !
 ! A83   A(37,33,38)           106.9713         -DE/DX =    0.0                 !
 ! A84   A(37,33,46)            91.8467         -DE/DX =    0.0                 !
 ! A85   A(38,33,46)           132.7324         -DE/DX =    0.0                 !
 ! A86   A(15,34,16)            59.3619         -DE/DX =    0.0                 !
 ! A87   A(15,34,36)           108.5632         -DE/DX =    0.0                 !
 ! A88   A(15,34,39)           135.6634         -DE/DX =    0.0                 !
 ! A89   A(16,34,36)           131.2178         -DE/DX =    0.0                 !
 ! A90   A(16,34,39)           114.0942         -DE/DX =    0.0                 !
 ! A91   A(36,34,39)           105.49           -DE/DX =    0.0                 !
 ! A92   A(33,37,35)           146.1467         -DE/DX =    0.0                 !
 ! A93   A(11,42,43)           113.1593         -DE/DX =    0.0                 !
 ! A94   A(28,46,33)           144.6346         -DE/DX =    0.0                 !
 ! A95   L(12,16,28,13,-1)     181.2324         -DE/DX =    0.0                 !
 ! A96   L(13,16,30,12,-1)     177.2671         -DE/DX =    0.0                 !
 ! A97   L(12,16,28,13,-2)     169.9815         -DE/DX =    0.0                 !
 ! A98   L(13,16,30,12,-2)     190.6733         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)            47.8352         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)           171.0943         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,40)          -71.0369         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           166.7475         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -69.9933         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,40)           47.8755         -DE/DX =    0.0                 !
 ! D7    D(41,1,2,3)           -71.6056         -DE/DX =    0.0                 !
 ! D8    D(41,1,2,7)            51.6536         -DE/DX =    0.0                 !
 ! D9    D(41,1,2,40)          169.5224         -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)           98.8139         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,42)          -81.0931         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)         -22.6939         -DE/DX =    0.0                 !
 ! D13   D(13,1,11,42)         157.3991         -DE/DX =    0.0                 !
 ! D14   D(41,1,11,12)        -141.3356         -DE/DX =    0.0                 !
 ! D15   D(41,1,11,42)          38.7574         -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)           23.924          -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)          143.4811         -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)          -98.9855         -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)         146.2938         -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)         -94.149          -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)          23.3843         -DE/DX =    0.0                 !
 ! D22   D(41,1,13,14)         -96.689          -DE/DX =    0.0                 !
 ! D23   D(41,1,13,15)          22.8681         -DE/DX =    0.0                 !
 ! D24   D(41,1,13,16)         140.4015         -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -64.267          -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)            176.8111         -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             58.788          -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)            172.6438         -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             53.722          -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -64.3012         -DE/DX =    0.0                 !
 ! D31   D(40,2,3,4)            53.5353         -DE/DX =    0.0                 !
 ! D32   D(40,2,3,5)           -65.3865         -DE/DX =    0.0                 !
 ! D33   D(40,2,3,6)           176.5903         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             56.7246         -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -64.8305         -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           176.1807         -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)           -177.9007         -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             60.5442         -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -58.4446         -DE/DX =    0.0                 !
 ! D40   D(40,2,7,8)           -59.3783         -DE/DX =    0.0                 !
 ! D41   D(40,2,7,9)           179.0666         -DE/DX =    0.0                 !
 ! D42   D(40,2,7,10)           60.0778         -DE/DX =    0.0                 !
 ! D43   D(1,11,12,16)           9.6942         -DE/DX =    0.0                 !
 ! D44   D(42,11,12,16)       -170.3976         -DE/DX =    0.0                 !
 ! D45   D(1,11,42,43)          -2.1349         -DE/DX =    0.0                 !
 ! D46   D(12,11,42,43)        177.9553         -DE/DX =    0.0                 !
 ! D47   D(11,12,16,13)          4.0993         -DE/DX =    0.0                 !
 ! D48   D(11,12,16,30)        173.426          -DE/DX =    0.0                 !
 ! D49   D(11,12,16,34)         86.554          -DE/DX =    0.0                 !
 ! D50   D(11,12,28,26)       -167.6131         -DE/DX =    0.0                 !
 ! D51   D(11,12,28,45)         73.1326         -DE/DX =    0.0                 !
 ! D52   D(11,12,28,46)        -42.7946         -DE/DX =    0.0                 !
 ! D53   D(1,13,14,33)        -133.3459         -DE/DX =    0.0                 !
 ! D54   D(15,13,14,33)        105.5155         -DE/DX =    0.0                 !
 ! D55   D(16,13,14,33)         -9.5513         -DE/DX =    0.0                 !
 ! D56   D(1,13,15,34)          96.6729         -DE/DX =    0.0                 !
 ! D57   D(14,13,15,34)       -140.9965         -DE/DX =    0.0                 !
 ! D58   D(16,13,15,34)        -23.7977         -DE/DX =    0.0                 !
 ! D59   D(1,13,16,12)         -16.3155         -DE/DX =    0.0                 !
 ! D60   D(1,13,16,28)         173.7031         -DE/DX =    0.0                 !
 ! D61   D(1,13,16,34)         -96.8097         -DE/DX =    0.0                 !
 ! D62   D(14,13,16,12)       -140.6703         -DE/DX =    0.0                 !
 ! D63   D(14,13,16,28)         49.3482         -DE/DX =    0.0                 !
 ! D64   D(14,13,16,34)        138.8355         -DE/DX =    0.0                 !
 ! D65   D(15,13,16,12)        103.5386         -DE/DX =    0.0                 !
 ! D66   D(15,13,16,28)        -66.4429         -DE/DX =    0.0                 !
 ! D67   D(15,13,16,34)         23.0443         -DE/DX =    0.0                 !
 ! D68   D(1,13,30,29)         160.0199         -DE/DX =    0.0                 !
 ! D69   D(14,13,30,29)         32.23           -DE/DX =    0.0                 !
 ! D70   D(15,13,30,29)        -82.8483         -DE/DX =    0.0                 !
 ! D71   D(13,14,33,37)         63.6054         -DE/DX =    0.0                 !
 ! D72   D(13,14,33,38)       -176.1069         -DE/DX =    0.0                 !
 ! D73   D(13,14,33,46)        -27.6832         -DE/DX =    0.0                 !
 ! D74   D(13,15,34,16)         21.2237         -DE/DX =    0.0                 !
 ! D75   D(13,15,34,36)        148.7376         -DE/DX =    0.0                 !
 ! D76   D(13,15,34,39)        -72.9476         -DE/DX =    0.0                 !
 ! D77   D(13,16,28,26)       -169.2041         -DE/DX =    0.0                 !
 ! D78   D(13,16,28,45)         68.9427         -DE/DX =    0.0                 !
 ! D79   D(13,16,28,46)        -47.3941         -DE/DX =    0.0                 !
 ! D80   D(30,16,28,26)         21.8464         -DE/DX =    0.0                 !
 ! D81   D(30,16,28,45)       -100.0068         -DE/DX =    0.0                 !
 ! D82   D(30,16,28,46)        143.6564         -DE/DX =    0.0                 !
 ! D83   D(34,16,28,26)        109.7573         -DE/DX =    0.0                 !
 ! D84   D(34,16,28,45)        -12.0959         -DE/DX =    0.0                 !
 ! D85   D(34,16,28,46)       -128.4327         -DE/DX =    0.0                 !
 ! D86   D(12,16,30,29)        173.3236         -DE/DX =    0.0                 !
 ! D87   D(28,16,30,29)        -16.2326         -DE/DX =    0.0                 !
 ! D88   D(34,16,30,29)       -107.6666         -DE/DX =    0.0                 !
 ! D89   D(12,16,34,15)        -92.3386         -DE/DX =    0.0                 !
 ! D90   D(12,16,34,36)        179.206          -DE/DX =    0.0                 !
 ! D91   D(12,16,34,39)         37.8837         -DE/DX =    0.0                 !
 ! D92   D(13,16,34,15)         -9.9458         -DE/DX =    0.0                 !
 ! D93   D(13,16,34,36)        -98.4011         -DE/DX =    0.0                 !
 ! D94   D(13,16,34,39)        120.2765         -DE/DX =    0.0                 !
 ! D95   D(28,16,34,15)         90.3065         -DE/DX =    0.0                 !
 ! D96   D(28,16,34,36)          1.8511         -DE/DX =    0.0                 !
 ! D97   D(28,16,34,39)       -139.4712         -DE/DX =    0.0                 !
 ! D98   D(30,16,34,15)        170.8542         -DE/DX =    0.0                 !
 ! D99   D(30,16,34,36)         82.3988         -DE/DX =    0.0                 !
 ! D100  D(30,16,34,39)        -58.9236         -DE/DX =    0.0                 !
 ! D101  D(18,20,21,17)        -61.5194         -DE/DX =    0.0                 !
 ! D102  D(18,20,21,23)       -179.563          -DE/DX =    0.0                 !
 ! D103  D(18,20,21,26)         51.9673         -DE/DX =    0.0                 !
 ! D104  D(19,20,21,17)        177.1504         -DE/DX =    0.0                 !
 ! D105  D(19,20,21,23)         59.1068         -DE/DX =    0.0                 !
 ! D106  D(19,20,21,26)        -69.3628         -DE/DX =    0.0                 !
 ! D107  D(27,20,21,17)         57.4958         -DE/DX =    0.0                 !
 ! D108  D(27,20,21,23)        -60.5478         -DE/DX =    0.0                 !
 ! D109  D(27,20,21,26)        170.9826         -DE/DX =    0.0                 !
 ! D110  D(17,21,23,22)       -176.9627         -DE/DX =    0.0                 !
 ! D111  D(17,21,23,24)         61.4054         -DE/DX =    0.0                 !
 ! D112  D(17,21,23,32)        -57.9066         -DE/DX =    0.0                 !
 ! D113  D(20,21,23,22)        -59.5395         -DE/DX =    0.0                 !
 ! D114  D(20,21,23,24)        178.8286         -DE/DX =    0.0                 !
 ! D115  D(20,21,23,32)         59.5166         -DE/DX =    0.0                 !
 ! D116  D(26,21,23,22)         68.9321         -DE/DX =    0.0                 !
 ! D117  D(26,21,23,24)        -52.6998         -DE/DX =    0.0                 !
 ! D118  D(26,21,23,32)       -172.0118         -DE/DX =    0.0                 !
 ! D119  D(17,21,26,28)        -43.1844         -DE/DX =    0.0                 !
 ! D120  D(17,21,26,29)       -167.3637         -DE/DX =    0.0                 !
 ! D121  D(17,21,26,44)         75.5863         -DE/DX =    0.0                 !
 ! D122  D(20,21,26,28)       -158.6645         -DE/DX =    0.0                 !
 ! D123  D(20,21,26,29)         77.1562         -DE/DX =    0.0                 !
 ! D124  D(20,21,26,44)        -39.8938         -DE/DX =    0.0                 !
 ! D125  D(23,21,26,28)         73.5186         -DE/DX =    0.0                 !
 ! D126  D(23,21,26,29)        -50.6607         -DE/DX =    0.0                 !
 ! D127  D(23,21,26,44)       -167.7107         -DE/DX =    0.0                 !
 ! D128  D(31,25,29,26)       -177.0949         -DE/DX =    0.0                 !
 ! D129  D(31,25,29,30)          0.6085         -DE/DX =    0.0                 !
 ! D130  D(21,26,28,16)       -152.234          -DE/DX =    0.0                 !
 ! D131  D(21,26,28,45)        -30.6621         -DE/DX =    0.0                 !
 ! D132  D(21,26,28,46)         87.2372         -DE/DX =    0.0                 !
 ! D133  D(29,26,28,16)        -23.2459         -DE/DX =    0.0                 !
 ! D134  D(29,26,28,45)         98.326          -DE/DX =    0.0                 !
 ! D135  D(29,26,28,46)       -143.7747         -DE/DX =    0.0                 !
 ! D136  D(44,26,28,16)         88.0927         -DE/DX =    0.0                 !
 ! D137  D(44,26,28,45)       -150.3354         -DE/DX =    0.0                 !
 ! D138  D(44,26,28,46)        -32.4361         -DE/DX =    0.0                 !
 ! D139  D(21,26,29,25)        -43.7746         -DE/DX =    0.0                 !
 ! D140  D(21,26,29,30)        138.5273         -DE/DX =    0.0                 !
 ! D141  D(28,26,29,25)       -170.9921         -DE/DX =    0.0                 !
 ! D142  D(28,26,29,30)         11.3098         -DE/DX =    0.0                 !
 ! D143  D(44,26,29,25)         75.7099         -DE/DX =    0.0                 !
 ! D144  D(44,26,29,30)       -101.9882         -DE/DX =    0.0                 !
 ! D145  D(16,28,46,33)          4.5529         -DE/DX =    0.0                 !
 ! D146  D(26,28,46,33)        126.3351         -DE/DX =    0.0                 !
 ! D147  D(45,28,46,33)       -113.6813         -DE/DX =    0.0                 !
 ! D148  D(25,29,30,16)       -170.6308         -DE/DX =    0.0                 !
 ! D149  D(26,29,30,16)          6.9191         -DE/DX =    0.0                 !
 ! D150  D(14,33,37,35)        -43.64           -DE/DX =    0.0                 !
 ! D151  D(38,33,37,35)        176.6058         -DE/DX =    0.0                 !
 ! D152  D(46,33,37,35)         40.5777         -DE/DX =    0.0                 !
 ! D153  D(14,33,46,28)         31.863          -DE/DX =    0.0                 !
 ! D154  D(37,33,46,28)        -63.5091         -DE/DX =    0.0                 !
 ! D155  D(38,33,46,28)       -178.8104         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    8       0.042 Angstoms.
 Leave Link  103 at Wed Jul 14 16:09:36 2021, MaxMem=  4294967296 cpu:        83.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.849936   -0.253407   -0.785147
      2          6           0        3.604836    0.839274    0.011241
      3          6           0        4.804556    0.307037    0.787071
      4          1           0        4.525612   -0.393573    1.566400
      5          1           0        5.309598    1.136654    1.269068
      6          1           0        5.530299   -0.168633    0.130342
      7          6           0        4.050975    1.948035   -0.938401
      8          1           0        3.229573    2.389982   -1.492031
      9          1           0        4.778037    1.572412   -1.653701
     10          1           0        4.519830    2.744139   -0.370000
     11          6           0        2.567517   -1.484326    0.054384
     12          8           0        1.485481   -1.665784    0.574794
     13          7           0        1.545246    0.242239   -1.248701
     14          1           0        1.525967    1.250628   -1.321486
     15          1           0        1.336305   -0.130799   -2.162215
     16         29           0        0.038130   -0.383674   -0.014175
     17          1           0       -3.863934    1.487050   -1.391683
     18          1           0       -4.951300    1.999387    0.766454
     19          1           0       -5.475998    0.326313    0.907475
     20          6           0       -5.199172    1.103248    0.205028
     21          6           0       -4.040914    0.675160   -0.689615
     22          1           0       -4.621690   -1.411237   -0.838054
     23          6           0       -4.382148   -0.577253   -1.491386
     24          1           0       -3.575740   -0.886819   -2.150910
     25          8           0       -3.567578   -1.025287    1.634093
     26          6           0       -2.706568    0.554060    0.073213
     27          1           0       -6.065979    1.324538   -0.409505
     28          7           0       -1.530239    0.638955   -0.807767
     29          6           0       -2.536251   -0.687017    0.921171
     30          8           0       -1.489502   -1.303532    0.966955
     31          1           0       -3.364667   -1.793156    2.175585
     32          1           0       -5.249553   -0.388333   -2.114709
     33          8           0        0.337503    2.948835   -0.816765
     34          8           0       -0.152848   -2.171391   -1.814489
     35         17           0        0.335032    1.325969    1.891243
     36          1           0       -0.739557   -2.250065   -2.562256
     37          1           0        0.404126    2.828884    0.135901
     38          1           0        0.407754    3.883763   -0.984861
     39          1           0       -0.027137   -3.061210   -1.494581
     40          1           0        2.892509    1.245441    0.724141
     41          1           0        3.463491   -0.556064   -1.629677
     42          8           0        3.499252   -2.375660    0.231363
     43          1           0        4.308868   -2.172047   -0.236979
     44          1           0       -2.635159    1.374682    0.782348
     45          1           0       -1.750976    0.269329   -1.720306
     46          1           0       -1.251801    1.603276   -0.942963
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548567   0.000000
     3  C    2.570313   1.524637   0.000000
     4  H    2.890901   2.187752   1.084444   0.000000
     5  H    3.493137   2.139340   1.084275   1.744889   0.000000
     6  H    2.833664   2.176573   1.088236   1.766991   1.746190
     7  C    2.512435   1.526503   2.497602   3.461566   2.667468
     8  H    2.762484   2.192109   3.466055   4.333808   3.677091
     9  H    2.793845   2.164699   2.749408   3.781252   3.002502
    10  H    3.456324   2.147340   2.712812   3.687128   2.427814
    11  C    1.516487   2.544997   2.958066   2.703714   3.982964
    12  O    2.388720   3.329350   3.866955   3.441539   4.791611
    13  N    1.470634   2.487130   3.843393   4.148690   4.616219
    14  H    2.074289   2.503411   4.010676   4.476734   4.586918
    15  H    2.049983   3.288037   4.573703   4.913583   5.400667
    16  Cu   2.918497   3.770629   4.882407   4.757711   5.634402
    17  H    6.962265   7.626948   9.015660   9.092386   9.558036
    18  H    8.266913   8.667392   9.901577   9.807040  10.309363
    19  H    8.515998   9.139360  10.281277  10.049110  10.822036
    20  C    8.222476   8.810096  10.052229   9.933037  10.562554
    21  C    6.953789   7.679559   8.975437   8.922845   9.564596
    22  H    7.560990   8.570987   9.718416   9.512631  10.467195
    23  C    7.273699   8.249627   9.506254   9.419765  10.221914
    24  H    6.599685   7.695126   8.960268   8.927126   9.733444
    25  O    6.901668   7.586420   8.519693   8.118089   9.143932
    26  C    5.680099   6.318149   7.549013   7.445269   8.125786
    27  H    9.062261   9.692119  10.983426  10.910449  11.500290
    28  N    4.470208   5.203835   6.540895   6.586054   7.165495
    29  C    5.666617   6.393002   7.409020   7.097346   8.062515
    30  O    4.796181   5.608680   6.499344   6.113015   7.230045
    31  H    7.053939   7.758095   8.548391   8.036568   9.200458
    32  H    8.208999   9.188410  10.487563  10.445306  11.192462
    33  O    4.070341   3.976343   5.431938   5.864420   5.688270
    34  O    3.708763   5.149523   6.122629   6.039788   7.091531
    35  Cl   3.997779   3.803012   4.715302   4.541289   5.016896
    36  H    4.475402   5.919514   6.963760   6.943656   7.920933
    37  H    4.041143   3.770760   5.113465   5.423763   5.311437
    38  H    4.808359   4.525755   5.938399   6.462297   6.054327
    39  H    4.082230   5.538276   6.316351   6.100280   7.330795
    40  H    2.127513   1.086558   2.130843   2.462274   2.480141
    41  H    1.086868   2.158601   2.895526   3.371855   3.830943
    42  O    2.441078   3.224190   3.034715   2.600847   4.085405
    43  H    2.471872   3.102472   2.727681   2.542071   3.770563
    44  H    5.932451   6.310214   7.515933   7.417418   7.963210
    45  H    4.724000   5.657545   7.018787   7.115998   7.716237
    46  H    4.505156   5.008106   6.430608   6.607784   6.939940
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.794797   0.000000
     8  H    3.804200   1.084677   0.000000
     9  H    2.603832   1.086907   1.758493   0.000000
    10  H    3.123400   1.084751   1.746180   1.757129   0.000000
    11  C    3.242668   3.868769   4.223740   4.140966   4.676702
    12  O    4.335845   4.683077   4.874716   5.127672   5.435745
    13  N    4.236888   3.047082   2.740249   3.519136   3.984943
    14  H    4.489630   2.647413   2.056572   3.284793   3.478379
    15  H    4.779837   3.631627   3.223034   3.873633   4.648886
    16  Cu   5.498278   4.732229   4.479123   5.383404   5.476812
    17  H    9.659682   7.941270   7.151448   8.646363   8.538830
    18  H   10.722354   9.162431   8.495882  10.034912   9.568098
    19  H   11.044794   9.838722   9.263008  10.642255  10.363127
    20  C   10.804852   9.358757   8.693644  10.159709   9.873307
    21  C    9.643259   8.195168   7.512954   8.916749   8.813012
    22  H   10.273497   9.301070   8.747530   9.895569  10.052543
    23  C   10.052541   8.820456   8.169626   9.410440   9.567359
    24  H    9.414874   8.226383   7.581810   8.722421   9.049517
    25  O    9.261021   8.573257   8.224232   9.338465   9.145006
    26  C    8.268708   6.973587   6.407681   7.748456   7.563975
    27  H   11.704472  10.149938   9.418829  10.917974  10.680646
    28  N    7.168225   5.734170   5.117629   6.432829   6.420808
    29  C    8.121783   7.334375   6.966792   8.076743   7.951618
    30  O    7.159996   6.700744   6.477525   7.377055   7.367711
    31  H    9.270519   8.870466   8.627517   9.606981   9.446287
    32  H   11.013343   9.661374   8.944403  10.227884  10.406596
    33  O    6.130313   3.847892   3.021981   4.723700   4.211100
    34  O    6.331791   5.950575   5.687783   6.193185   6.934184
    35  Cl   5.685544   4.711909   4.577886   5.689258   4.963564
    36  H    7.133971   6.573443   6.199146   6.773525   7.576887
    37  H    5.938248   3.902503   3.290281   4.890040   4.147547
    38  H    6.626165   4.125804   3.232842   4.988894   4.311145
    39  H    6.472440   6.483277   6.349934   6.677235   7.459335
    40  H    3.051253   2.144698   2.516944   3.052255   2.468079
    41  H    2.742164   2.663365   2.958522   2.501803   3.687001
    42  O    3.001055   4.512991   5.074855   4.558073   5.255051
    43  H    2.374971   4.187312   4.853055   4.030905   4.922508
    44  H    8.335564   6.927777   6.371712   7.805696   7.375445
    45  H    7.525535   6.090326   5.418040   6.658113   6.875393
    46  H    7.091441   5.313974   4.582914   6.071659   5.911141
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214312   0.000000
    13  N    2.392508   2.639935   0.000000
    14  H    3.233855   3.478933   1.011196   0.000000
    15  H    2.874236   3.141600   1.008624   1.628231   0.000000
    16  Cu   2.759336   2.021266   2.046270   2.567814   2.522554
    17  H    7.230750   6.513343   5.552407   5.395541   5.500331
    18  H    8.317206   7.409614   7.025207   6.846542   7.255948
    19  H    8.288806   7.248539   7.345340   7.406088   7.485948
    20  C    8.187777   7.244920   6.952830   6.897787   7.059687
    21  C    6.992016   6.133498   5.630736   5.632104   5.633170
    22  H    7.244755   6.273633   6.397946   6.716615   6.236235
    23  C    7.177049   6.315305   5.988695   6.186747   5.774949
    24  H    6.554384   5.801053   5.321020   5.593214   4.969897
    25  O    6.351818   5.202477   6.004840   6.313434   6.265791
    26  C    5.654321   4.769965   4.463475   4.510515   4.670224
    27  H    9.090774   8.181408   7.733458   7.646883   7.744922
    28  N    4.695022   4.039538   3.132158   3.158868   3.262534
    29  C    5.237887   4.153588   4.714921   5.028478   4.981298
    30  O    4.162317   3.022506   4.063033   4.566591   4.376322
    31  H    6.307588   5.109079   6.322642   6.738874   6.609014
    32  H    8.186131   7.363830   6.878727   7.015915   6.591062
    33  O    5.038331   4.954694   2.995141   2.133330   3.505993
    34  O    3.371221   2.940823   3.004871   3.843395   2.550001
    35  Cl   4.031848   3.465135   3.535299   3.427190   4.422132
    36  H    4.286012   3.890150   3.627304   4.350513   2.993413
    37  H    4.826042   4.643705   3.148017   2.423510   3.861350
    38  H    5.878859   5.864426   3.824159   2.880472   4.285450
    39  H    3.408532   2.918483   3.666827   4.586288   3.300305
    40  H    2.829457   3.236860   2.591069   2.460092   3.556243
    41  H    2.121438   3.162861   2.112367   2.667042   2.233689
    42  O    1.301510   2.162670   3.586380   4.410800   3.930261
    43  H    1.894771   2.981072   3.806569   4.542620   4.087708
    44  H    5.980944   5.125152   4.783656   4.664384   5.168118
    45  H    4.987406   4.414387   3.329899   3.443888   3.144311
    46  H    5.011505   4.525821   3.125599   2.825533   3.345428
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.541282   0.000000
    18  H    5.584154   2.470306   0.000000
    19  H    5.635523   3.038451   1.759082   0.000000
    20  C    5.448699   2.116519   1.086142   1.083370   0.000000
    21  C    4.268015   1.087836   2.168529   2.175282   1.524863
    22  H    4.842373   3.046436   3.783576   2.606875   2.782830
    23  C    4.664598   2.130689   3.472874   2.787019   2.523774
    24  H    4.228339   2.508931   4.328206   3.799524   3.485161
    25  O    4.016165   3.943981   3.437461   2.448849   3.038912
    26  C    2.901783   2.087077   2.758329   2.901310   2.555790
    27  H    6.350939   2.416628   1.755224   1.754698   1.085345
    28  N    2.033553   2.550756   4.004074   4.313793   3.834370
    29  C    2.755780   3.440728   3.615684   3.109524   3.287714
    30  O    2.035292   4.357574   4.788896   4.307212   4.487179
    31  H    4.284940   4.871798   4.345853   3.249303   3.954448
    32  H    5.689626   2.441264   3.753833   3.113774   2.758357
    33  O    3.440842   4.485468   5.601739   6.606619   5.924950
    34  O    2.544314   5.228300   6.861618   6.479470   6.345636
    35  Cl   2.577140   5.332436   5.446462   5.977891   5.789675
    36  H    3.252834   5.009791   6.846674   6.411757   6.228222
    37  H    3.236820   4.727617   5.455846   6.436928   5.863407
    38  H    4.392024   4.914982   5.944530   7.131263   6.370613
    39  H    3.060238   5.951325   7.414129   6.850932   6.854293
    40  H    3.368473   7.084110   7.880074   8.420826   8.109562
    41  H    3.791130   7.610658   9.114850   9.334355   9.008951
    42  O    4.000958   8.471795   9.530960   9.397494   9.368355
    43  H    4.635421   9.028678  10.205806  10.163424  10.066070
    44  H    3.297383   2.499786   2.398963   3.030693   2.642185
    45  H    2.556990   2.460778   4.406717   4.558976   4.036383
    46  H    2.544512   2.652941   4.094546   4.785247   4.141214
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170804   0.000000
    23  C    1.525719   1.086165   0.000000
    24  H    2.188961   1.758584   1.086782   0.000000
    25  O    2.918079   2.715072   3.260810   3.787544   0.000000
    26  C    1.541770   2.891452   2.556445   2.788964   2.381600
    27  H    2.145004   3.123155   2.760900   3.758176   3.992490
    28  N    2.513715   3.709619   3.174883   2.883764   3.589308
    29  C    2.591172   2.822839   3.039707   3.249330   1.298584
    30  O    3.628933   3.616663   3.865012   3.774536   2.200203
    31  H    3.841779   3.287550   3.995042   4.425444   0.961254
    32  H    2.150051   1.752254   1.084718   1.746839   4.157915
    33  O    4.935211   6.603353   5.929883   5.639651   6.086872
    34  O    4.948258   4.637004   4.531296   3.671443   4.986648
    35  Cl   5.121844   6.285734   6.108701   6.043970   4.563431
    36  H    4.791941   4.329834   4.148920   3.173576   5.206451
    37  H    5.007832   6.647258   6.095757   5.905530   5.733554
    38  H    5.492991   7.304374   6.565088   6.323476   6.838198
    39  H    5.542458   4.925784   5.013598   4.213233   5.144736
    40  H    7.099034   8.121673   7.819936   7.392611   6.907745
    41  H    7.662619   8.168729   7.846886   7.066248   7.765842
    42  O    8.185952   8.247633   8.265506   7.612318   7.330160
    43  H    8.833478   8.983039   8.924722   8.214743   8.176453
    44  H    2.152244   3.785941   3.468701   3.821398   2.711960
    45  H    2.543785   3.441463   2.773476   2.202694   4.028408
    46  H    2.950379   4.522659   3.854160   3.613918   4.348952
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480273   0.000000
    28  N    1.472101   4.604517   0.000000
    29  C    1.512717   4.275048   2.399893   0.000000
    30  O    2.393882   5.453947   2.631455   1.215676   0.000000
    31  H    3.219081   4.868243   4.263880   1.866379   2.284022
    32  H    3.484520   2.551118   4.073907   4.082620   4.946940
    33  O    3.974088   6.618821   2.970536   4.949576   4.960064
    34  O    4.184852   7.011464   3.287665   3.920180   3.205660
    35  Cl   3.626625   6.801940   3.351996   3.638326   3.331293
    36  H    4.321799   6.766307   3.471289   4.219656   3.730104
    37  H    3.854240   6.665042   3.070515   4.650163   4.620967
    38  H    4.680325   6.984976   3.783643   5.761262   5.858088
    39  H    4.765239   7.541869   4.052438   4.215246   3.359629
    40  H    5.679029   9.030278   4.719668   5.765817   5.075258
    41  H    6.496294   9.789601   5.200091   6.520803   5.642105
    42  O    6.864435  10.275983   5.955121   6.305128   5.155407
    43  H    7.532876  10.949582   6.505590   7.099456   5.985389
    44  H    1.086918   3.632294   2.071378   2.068733   2.918807
    45  H    2.052057   4.631514   1.008998   2.916960   3.124682
    46  H    2.061508   4.851658   1.012779   3.220287   3.486233
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.892130   0.000000
    33  O    6.719129   6.636004   0.000000
    34  O    5.136101   5.407941   5.239524   0.000000
    35  Cl   4.847428   7.083366   3.157057   5.118790   0.000000
    36  H    5.435725   4.899634   5.588860   0.953715   5.811749
    37  H    6.302964   6.883300   0.962496   5.396016   2.311872
    38  H    7.513120   7.178613   0.952513   6.137381   3.849619
    39  H    5.120272   5.899361   6.059128   0.953898   5.553586
    40  H    7.105773   8.776187   3.435694   5.233889   2.812348
    41  H    7.914174   8.728146   4.766229   3.965015   5.072099
    42  O    7.157701   9.273355   6.280563   4.191071   5.144857
    43  H    8.052774   9.903076   6.506253   4.732383   5.705859
    44  H    3.536734   4.282081   3.724492   5.047778   3.170813
    45  H    4.694231   3.581635   3.515378   2.918904   4.302466
    46  H    5.072010   4.617523   2.086227   4.026832   3.260009
                   36         37         38         39         40
    36  H    0.000000
    37  H    5.863769   0.000000
    38  H    6.436485   1.539120   0.000000
    39  H    1.518364   6.126799   6.977219   0.000000
    40  H    6.017547   3.007552   4.006923   5.656351   0.000000
    41  H    4.626549   4.892326   5.428202   4.298662   3.018593
    42  O    5.078147   6.056087   7.086391   3.985509   3.704503
    43  H    5.558740   6.355735   7.242296   4.601426   3.822180
    44  H    5.283793   3.430721   4.321785   5.627016   5.529484
    45  H    2.842393   3.826394   4.273772   3.757002   5.337609
    46  H    4.211027   2.325544   2.820726   4.854021   4.481360
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.603013   0.000000
    43  H    2.294705   0.957226   0.000000
    44  H    6.836605   7.211077   7.863703   0.000000
    45  H    5.280167   6.194342   6.699425   2.875215   0.000000
    46  H    5.231473   6.307415   6.758145   2.223203   1.622607
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.42D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.851922   -0.278272   -0.744545
      2          6           0        3.602316    0.840266    0.019549
      3          6           0        4.796695    0.333946    0.820560
      4          1           0        4.512317   -0.339982    1.621165
      5          1           0        5.299108    1.179099    1.277669
      6          1           0        5.526376   -0.163790    0.184885
      7          6           0        4.055224    1.916330   -0.963899
      8          1           0        3.237670    2.339734   -1.537361
      9          1           0        4.786660    1.516616   -1.661463
     10          1           0        4.520875    2.730905   -0.419544
     11          6           0        2.563368   -1.480185    0.134020
     12          8           0        1.477893   -1.643652    0.653227
     13          7           0        1.550540    0.202009   -1.232911
     14          1           0        1.532327    1.207390   -1.339653
     15          1           0        1.347273   -0.201431   -2.134710
     16         29           0        0.035126   -0.381513    0.012177
     17          1           0       -3.856869    1.443336   -1.452590
     18          1           0       -4.957825    2.028295    0.680046
     19          1           0       -5.484408    0.361100    0.873796
     20          6           0       -5.202601    1.113893    0.147450
     21          6           0       -4.038852    0.655557   -0.724802
     22          1           0       -4.619891   -1.434432   -0.806820
     23          6           0       -4.375649   -0.622958   -1.486238
     24          1           0       -3.565189   -0.954808   -2.129764
     25          8           0       -3.581513   -0.966039    1.657728
     26          6           0       -2.709523    0.559654    0.050272
     27          1           0       -6.065297    1.314736   -0.479760
     28          7           0       -1.527489    0.614464   -0.825441
     29          6           0       -2.545410   -0.652297    0.940526
     30          8           0       -1.499343   -1.267318    1.013760
     31          1           0       -3.382550   -1.715359    2.226009
     32          1           0       -5.238905   -0.454762   -2.121148
     33          8           0        0.341637    2.922039   -0.899957
     34          8           0       -0.145297   -2.228632   -1.728263
     35         17           0        0.320747    1.391070    1.860967
     36          1           0       -0.727218   -2.332164   -2.476742
     37          1           0        0.402045    2.834137    0.056612
     38          1           0        0.413522    3.850766   -1.098907
     39          1           0       -0.022176   -3.107248   -1.377838
     40          1           0        2.885648    1.270421    0.713784
     41          1           0        3.470730   -0.609360   -1.574448
     42          8           0        3.493416   -2.365418    0.346860
     43          1           0        4.306155   -2.177958   -0.122815
     44          1           0       -2.642203    1.403610    0.731886
     45          1           0       -1.742556    0.214472   -1.726456
     46          1           0       -1.247616    1.573595   -0.991152
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4720804      0.1663564      0.1529436
 Leave Link  202 at Wed Jul 14 16:09:36 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37749-102.72832 -39.75175 -34.83142 -34.82926
 Alpha  occ. eigenvalues --  -34.79388 -19.77459 -19.77126 -19.73164 -19.73139
 Alpha  occ. eigenvalues --  -19.70737 -19.69309 -14.84908 -14.84874 -10.78092
 Alpha  occ. eigenvalues --  -10.77843 -10.66902 -10.66368 -10.61386 -10.60972
 Alpha  occ. eigenvalues --  -10.58179 -10.57847 -10.57813 -10.57214  -9.80496
 Alpha  occ. eigenvalues --   -7.45385  -7.45317  -7.45287  -4.78135  -3.23336
 Alpha  occ. eigenvalues --   -3.22944  -3.15882  -1.32013  -1.31909  -1.22766
 Alpha  occ. eigenvalues --   -1.22201  -1.18019  -1.16631  -1.08222  -1.07979
 Alpha  occ. eigenvalues --   -0.94104  -0.93742  -0.85715  -0.84980  -0.84333
 Alpha  occ. eigenvalues --   -0.80487  -0.80188  -0.77651  -0.75658  -0.70725
 Alpha  occ. eigenvalues --   -0.69941  -0.67463  -0.66126  -0.65411  -0.64185
 Alpha  occ. eigenvalues --   -0.63970  -0.63169  -0.62063  -0.61313  -0.59577
 Alpha  occ. eigenvalues --   -0.59522  -0.58733  -0.58239  -0.57654  -0.55751
 Alpha  occ. eigenvalues --   -0.55099  -0.54526  -0.53893  -0.53695  -0.53207
 Alpha  occ. eigenvalues --   -0.52585  -0.51707  -0.51116  -0.50395  -0.49929
 Alpha  occ. eigenvalues --   -0.48563  -0.48007  -0.47680  -0.46537  -0.46089
 Alpha  occ. eigenvalues --   -0.45257  -0.45217  -0.44799  -0.43642  -0.43249
 Alpha  occ. eigenvalues --   -0.42506  -0.42350  -0.41740  -0.41618  -0.41262
 Alpha  occ. eigenvalues --   -0.41069  -0.40592  -0.39996  -0.37405  -0.33410
 Alpha  occ. eigenvalues --   -0.33261  -0.32748
 Alpha virt. eigenvalues --   -0.00490  -0.00010   0.00756   0.01299   0.01613
 Alpha virt. eigenvalues --    0.01790   0.02466   0.03132   0.03263   0.03994
 Alpha virt. eigenvalues --    0.04371   0.04682   0.04763   0.05194   0.05416
 Alpha virt. eigenvalues --    0.06301   0.06423   0.06841   0.07133   0.07354
 Alpha virt. eigenvalues --    0.07789   0.08160   0.08283   0.09052   0.09398
 Alpha virt. eigenvalues --    0.09700   0.10090   0.10382   0.10576   0.10819
 Alpha virt. eigenvalues --    0.10944   0.11456   0.11796   0.12051   0.12307
 Alpha virt. eigenvalues --    0.12830   0.13216   0.13345   0.13840   0.13948
 Alpha virt. eigenvalues --    0.14154   0.14548   0.14841   0.14937   0.15270
 Alpha virt. eigenvalues --    0.15556   0.15722   0.15945   0.16017   0.16197
 Alpha virt. eigenvalues --    0.16546   0.16701   0.16931   0.17225   0.17477
 Alpha virt. eigenvalues --    0.17610   0.17827   0.18266   0.18432   0.18728
 Alpha virt. eigenvalues --    0.19078   0.19203   0.19605   0.19957   0.20065
 Alpha virt. eigenvalues --    0.20467   0.20787   0.20994   0.21113   0.21422
 Alpha virt. eigenvalues --    0.21517   0.21936   0.22018   0.22379   0.22766
 Alpha virt. eigenvalues --    0.23169   0.23437   0.23462   0.23905   0.24277
 Alpha virt. eigenvalues --    0.24453   0.24803   0.25105   0.25465   0.25570
 Alpha virt. eigenvalues --    0.25810   0.25881   0.26694   0.27067   0.27410
 Alpha virt. eigenvalues --    0.27624   0.28014   0.28345   0.28492   0.28985
 Alpha virt. eigenvalues --    0.29079   0.29475   0.29824   0.29894   0.30328
 Alpha virt. eigenvalues --    0.30664   0.30850   0.31538   0.32278   0.32562
 Alpha virt. eigenvalues --    0.32669   0.33109   0.33357   0.33536   0.34305
 Alpha virt. eigenvalues --    0.34464   0.34726   0.35228   0.35482   0.35675
 Alpha virt. eigenvalues --    0.36041   0.36602   0.36654   0.37184   0.37456
 Alpha virt. eigenvalues --    0.37772   0.37946   0.38311   0.38543   0.38881
 Alpha virt. eigenvalues --    0.39758   0.40042   0.40370   0.40963   0.41284
 Alpha virt. eigenvalues --    0.41700   0.41743   0.42134   0.43053   0.43786
 Alpha virt. eigenvalues --    0.45020   0.45396   0.45683   0.46063   0.46412
 Alpha virt. eigenvalues --    0.46647   0.47409   0.48309   0.49218   0.49800
 Alpha virt. eigenvalues --    0.50506   0.50726   0.51190   0.51405   0.52807
 Alpha virt. eigenvalues --    0.53405   0.53746   0.54073   0.54296   0.55226
 Alpha virt. eigenvalues --    0.55490   0.56215   0.56948   0.57890   0.58046
 Alpha virt. eigenvalues --    0.58920   0.59595   0.60478   0.61375   0.61661
 Alpha virt. eigenvalues --    0.62373   0.62514   0.63374   0.63597   0.63764
 Alpha virt. eigenvalues --    0.64349   0.64828   0.65028   0.65516   0.66164
 Alpha virt. eigenvalues --    0.66456   0.67150   0.69143   0.70217   0.70633
 Alpha virt. eigenvalues --    0.70850   0.72043   0.72610   0.73135   0.73491
 Alpha virt. eigenvalues --    0.74250   0.74861   0.75120   0.75718   0.75984
 Alpha virt. eigenvalues --    0.76214   0.77377   0.77414   0.78254   0.78367
 Alpha virt. eigenvalues --    0.78620   0.78914   0.79419   0.80039   0.80556
 Alpha virt. eigenvalues --    0.81392   0.81789   0.82000   0.82752   0.83554
 Alpha virt. eigenvalues --    0.83895   0.84920   0.85241   0.85912   0.86419
 Alpha virt. eigenvalues --    0.87231   0.87728   0.88108   0.89832   0.90611
 Alpha virt. eigenvalues --    0.90986   0.91845   0.94010   0.97640   0.98560
 Alpha virt. eigenvalues --    0.99493   1.00325   1.01688   1.02687   1.03288
 Alpha virt. eigenvalues --    1.05484   1.06131   1.07457   1.07772   1.09304
 Alpha virt. eigenvalues --    1.09679   1.10895   1.10999   1.13491   1.13989
 Alpha virt. eigenvalues --    1.15404   1.15690   1.17935   1.18111   1.19418
 Alpha virt. eigenvalues --    1.20065   1.20378   1.20749   1.20957   1.21903
 Alpha virt. eigenvalues --    1.22310   1.22890   1.24576   1.25011   1.25532
 Alpha virt. eigenvalues --    1.26690   1.27198   1.27913   1.29231   1.29933
 Alpha virt. eigenvalues --    1.31049   1.31508   1.32208   1.33238   1.33877
 Alpha virt. eigenvalues --    1.34264   1.35350   1.37369   1.39034   1.40750
 Alpha virt. eigenvalues --    1.42468   1.42814   1.44484   1.45328   1.45712
 Alpha virt. eigenvalues --    1.46550   1.49335   1.51061   1.51109   1.52119
 Alpha virt. eigenvalues --    1.53198   1.53980   1.54587   1.55260   1.56137
 Alpha virt. eigenvalues --    1.56405   1.57196   1.57891   1.58744   1.59710
 Alpha virt. eigenvalues --    1.60145   1.61877   1.62937   1.63388   1.63758
 Alpha virt. eigenvalues --    1.64500   1.65200   1.65793   1.67011   1.67145
 Alpha virt. eigenvalues --    1.67957   1.68499   1.68675   1.69509   1.70505
 Alpha virt. eigenvalues --    1.71079   1.71962   1.72679   1.73210   1.73946
 Alpha virt. eigenvalues --    1.74613   1.75631   1.75817   1.76463   1.77407
 Alpha virt. eigenvalues --    1.77688   1.79126   1.79720   1.80015   1.81167
 Alpha virt. eigenvalues --    1.81862   1.83197   1.84081   1.84344   1.85587
 Alpha virt. eigenvalues --    1.86211   1.86894   1.87711   1.87964   1.88934
 Alpha virt. eigenvalues --    1.90177   1.90869   1.91439   1.93267   1.93417
 Alpha virt. eigenvalues --    1.93758   1.94241   1.94493   1.97471   1.98199
 Alpha virt. eigenvalues --    1.99568   1.99926   2.02446   2.03256   2.04295
 Alpha virt. eigenvalues --    2.05002   2.07107   2.07358   2.07547   2.09428
 Alpha virt. eigenvalues --    2.10017   2.11534   2.13864   2.14358   2.15268
 Alpha virt. eigenvalues --    2.16260   2.16302   2.17455   2.17678   2.18886
 Alpha virt. eigenvalues --    2.19445   2.21508   2.21652   2.23439   2.24770
 Alpha virt. eigenvalues --    2.26265   2.26298   2.28524   2.29112   2.29459
 Alpha virt. eigenvalues --    2.29969   2.30531   2.31443   2.32424   2.34045
 Alpha virt. eigenvalues --    2.35691   2.38322   2.38464   2.41761   2.42471
 Alpha virt. eigenvalues --    2.44049   2.45326   2.46096   2.47543   2.48760
 Alpha virt. eigenvalues --    2.50153   2.52045   2.53537   2.54612   2.58456
 Alpha virt. eigenvalues --    2.59859   2.60476   2.61593   2.63047   2.63731
 Alpha virt. eigenvalues --    2.64327   2.64391   2.64677   2.65247   2.65609
 Alpha virt. eigenvalues --    2.66164   2.66764   2.67683   2.67759   2.68872
 Alpha virt. eigenvalues --    2.69781   2.70312   2.71526   2.72465   2.73866
 Alpha virt. eigenvalues --    2.74198   2.75389   2.75745   2.76765   2.77800
 Alpha virt. eigenvalues --    2.78883   2.79043   2.79807   2.81817   2.83036
 Alpha virt. eigenvalues --    2.84012   2.84918   2.85575   2.86192   2.87575
 Alpha virt. eigenvalues --    2.89233   2.90074   2.90700   2.93126   2.93707
 Alpha virt. eigenvalues --    2.94989   2.97495   2.98952   2.99476   3.00977
 Alpha virt. eigenvalues --    3.03326   3.04128   3.04513   3.05746   3.07807
 Alpha virt. eigenvalues --    3.08427   3.09698   3.10486   3.12807   3.13185
 Alpha virt. eigenvalues --    3.14900   3.16097   3.17145   3.17629   3.18905
 Alpha virt. eigenvalues --    3.19644   3.20218   3.22514   3.24252   3.26593
 Alpha virt. eigenvalues --    3.27198   3.28616   3.28678   3.31111   3.31706
 Alpha virt. eigenvalues --    3.32526   3.32739   3.33767   3.35377   3.37474
 Alpha virt. eigenvalues --    3.40805   3.41652   3.43506   3.45934   3.47475
 Alpha virt. eigenvalues --    3.47960   3.49017   3.52151   3.60946   3.61283
 Alpha virt. eigenvalues --    3.66584   3.74199   3.74836   3.76347   3.80480
 Alpha virt. eigenvalues --    3.84747   3.86639   3.88623   3.93926   3.94724
 Alpha virt. eigenvalues --    3.95072   3.95459   3.97883   3.98741   3.99376
 Alpha virt. eigenvalues --    4.00169   4.01187   4.02490   4.03878   4.05536
 Alpha virt. eigenvalues --    4.06128   4.06960   4.07861   4.09450   4.12047
 Alpha virt. eigenvalues --    4.14944   4.15738   4.16637   4.18838   4.23032
 Alpha virt. eigenvalues --    4.25363   4.27787   4.30297   4.38300   4.42126
 Alpha virt. eigenvalues --    4.42718   4.45797   4.47441   4.50079   4.54920
 Alpha virt. eigenvalues --    4.90251   4.92443   4.99673   5.01178   5.19213
 Alpha virt. eigenvalues --    5.21870   5.25046   5.28623   5.30537   5.31316
 Alpha virt. eigenvalues --    5.46645   5.48543   5.59406   5.62115   5.65216
 Alpha virt. eigenvalues --    5.66788   5.84094   5.86664   5.87811   5.89650
 Alpha virt. eigenvalues --    6.13814   6.15507   7.64822   7.69099   7.70388
 Alpha virt. eigenvalues --    7.81718   7.88383  10.14870  10.22671  10.24229
 Alpha virt. eigenvalues --   10.31389  24.21301  24.22136  24.25914  24.27413
 Alpha virt. eigenvalues --   24.28484  24.28930  24.41555  24.42061  24.42444
 Alpha virt. eigenvalues --   24.43471  26.47637  26.65642  26.88014  33.04136
 Alpha virt. eigenvalues --   36.12719  36.13575  43.74103  43.79902  43.86374
 Alpha virt. eigenvalues --   50.49102  50.50375  50.53983  50.55031  50.62284
 Alpha virt. eigenvalues --   50.63475 185.56533 217.29171 982.35717
  Beta  occ. eigenvalues -- -325.37746-102.72834 -39.72161 -34.79466 -34.79361
  Beta  occ. eigenvalues --  -34.78626 -19.77457 -19.77120 -19.73001 -19.72980
  Beta  occ. eigenvalues --  -19.70743 -19.69311 -14.84680 -14.84654 -10.78095
  Beta  occ. eigenvalues --  -10.77847 -10.66906 -10.66373 -10.61387 -10.60968
  Beta  occ. eigenvalues --  -10.58179 -10.57847 -10.57814 -10.57212  -9.80499
  Beta  occ. eigenvalues --   -7.45390  -7.45320  -7.45288  -4.71435  -3.13864
  Beta  occ. eigenvalues --   -3.12837  -3.12766  -1.31912  -1.31809  -1.22544
  Beta  occ. eigenvalues --   -1.21975  -1.18027  -1.16632  -1.07884  -1.07607
  Beta  occ. eigenvalues --   -0.94039  -0.93657  -0.85671  -0.84926  -0.84338
  Beta  occ. eigenvalues --   -0.80479  -0.80184  -0.77396  -0.75504  -0.70693
  Beta  occ. eigenvalues --   -0.69855  -0.66142  -0.65311  -0.65250  -0.64170
  Beta  occ. eigenvalues --   -0.63276  -0.62301  -0.61837  -0.60055  -0.59333
  Beta  occ. eigenvalues --   -0.58634  -0.58232  -0.57288  -0.54637  -0.54084
  Beta  occ. eigenvalues --   -0.53234  -0.53110  -0.52803  -0.52018  -0.51256
  Beta  occ. eigenvalues --   -0.51144  -0.50594  -0.50023  -0.49337  -0.48374
  Beta  occ. eigenvalues --   -0.47929  -0.47381  -0.46539  -0.46119  -0.45253
  Beta  occ. eigenvalues --   -0.44999  -0.44631  -0.43952  -0.43361  -0.42461
  Beta  occ. eigenvalues --   -0.42455  -0.42158  -0.41627  -0.41246  -0.41057
  Beta  occ. eigenvalues --   -0.40738  -0.40250  -0.39530  -0.33268  -0.33018
  Beta  occ. eigenvalues --   -0.32733
  Beta virt. eigenvalues --   -0.02818  -0.00474   0.00053   0.00787   0.01318
  Beta virt. eigenvalues --    0.01620   0.01802   0.02478   0.03155   0.03287
  Beta virt. eigenvalues --    0.04000   0.04388   0.04689   0.04763   0.05203
  Beta virt. eigenvalues --    0.05420   0.06314   0.06440   0.06846   0.07139
  Beta virt. eigenvalues --    0.07362   0.07794   0.08163   0.08286   0.09060
  Beta virt. eigenvalues --    0.09412   0.09707   0.10103   0.10390   0.10598
  Beta virt. eigenvalues --    0.10829   0.10984   0.11466   0.11825   0.12063
  Beta virt. eigenvalues --    0.12312   0.12839   0.13234   0.13373   0.13846
  Beta virt. eigenvalues --    0.13968   0.14163   0.14557   0.14852   0.14947
  Beta virt. eigenvalues --    0.15378   0.15587   0.15744   0.15958   0.16036
  Beta virt. eigenvalues --    0.16208   0.16564   0.16706   0.16954   0.17234
  Beta virt. eigenvalues --    0.17499   0.17647   0.17862   0.18290   0.18445
  Beta virt. eigenvalues --    0.18741   0.19093   0.19217   0.19661   0.19975
  Beta virt. eigenvalues --    0.20082   0.20502   0.20799   0.21011   0.21119
  Beta virt. eigenvalues --    0.21449   0.21558   0.21963   0.22040   0.22385
  Beta virt. eigenvalues --    0.22810   0.23202   0.23458   0.23491   0.23936
  Beta virt. eigenvalues --    0.24321   0.24477   0.24828   0.25128   0.25485
  Beta virt. eigenvalues --    0.25577   0.25833   0.25927   0.26717   0.27087
  Beta virt. eigenvalues --    0.27441   0.27652   0.28049   0.28368   0.28520
  Beta virt. eigenvalues --    0.29029   0.29113   0.29527   0.29854   0.29931
  Beta virt. eigenvalues --    0.30366   0.30683   0.30875   0.31566   0.32298
  Beta virt. eigenvalues --    0.32597   0.32694   0.33157   0.33381   0.33582
  Beta virt. eigenvalues --    0.34335   0.34517   0.34765   0.35260   0.35544
  Beta virt. eigenvalues --    0.35701   0.36046   0.36620   0.36676   0.37200
  Beta virt. eigenvalues --    0.37471   0.37791   0.38009   0.38329   0.38572
  Beta virt. eigenvalues --    0.38958   0.39770   0.40077   0.40389   0.41034
  Beta virt. eigenvalues --    0.41341   0.41723   0.41767   0.42167   0.43086
  Beta virt. eigenvalues --    0.43852   0.45056   0.45431   0.45737   0.46129
  Beta virt. eigenvalues --    0.46492   0.46683   0.47445   0.48356   0.49287
  Beta virt. eigenvalues --    0.49835   0.50516   0.50746   0.51216   0.51459
  Beta virt. eigenvalues --    0.52873   0.53495   0.53831   0.54154   0.54353
  Beta virt. eigenvalues --    0.55300   0.55578   0.56282   0.57000   0.57938
  Beta virt. eigenvalues --    0.58115   0.58945   0.59628   0.60490   0.61398
  Beta virt. eigenvalues --    0.61720   0.62397   0.62539   0.63406   0.63619
  Beta virt. eigenvalues --    0.63788   0.64363   0.64846   0.65057   0.65571
  Beta virt. eigenvalues --    0.66202   0.66478   0.67203   0.69172   0.70252
  Beta virt. eigenvalues --    0.70652   0.70876   0.72059   0.72685   0.73149
  Beta virt. eigenvalues --    0.73538   0.74296   0.74887   0.75139   0.75733
  Beta virt. eigenvalues --    0.76027   0.76265   0.77397   0.77459   0.78280
  Beta virt. eigenvalues --    0.78385   0.78658   0.78949   0.79465   0.80084
  Beta virt. eigenvalues --    0.80686   0.81410   0.81849   0.82131   0.82775
  Beta virt. eigenvalues --    0.83622   0.83924   0.84937   0.85265   0.85924
  Beta virt. eigenvalues --    0.86448   0.87245   0.87749   0.88121   0.90219
  Beta virt. eigenvalues --    0.90730   0.91014   0.91903   0.94091   0.97781
  Beta virt. eigenvalues --    0.98623   0.99569   1.00538   1.01759   1.02784
  Beta virt. eigenvalues --    1.03503   1.05566   1.06226   1.07505   1.07893
  Beta virt. eigenvalues --    1.09421   1.10046   1.10927   1.11081   1.13599
  Beta virt. eigenvalues --    1.14082   1.15481   1.15718   1.17963   1.18156
  Beta virt. eigenvalues --    1.19432   1.20096   1.20397   1.20815   1.20984
  Beta virt. eigenvalues --    1.22086   1.22362   1.22913   1.24610   1.25082
  Beta virt. eigenvalues --    1.25574   1.26763   1.27221   1.27957   1.29260
  Beta virt. eigenvalues --    1.29960   1.31135   1.31549   1.32234   1.33267
  Beta virt. eigenvalues --    1.33939   1.34351   1.35399   1.37418   1.39109
  Beta virt. eigenvalues --    1.40799   1.42544   1.42900   1.44568   1.45422
  Beta virt. eigenvalues --    1.45824   1.46598   1.49392   1.51089   1.51148
  Beta virt. eigenvalues --    1.52201   1.53245   1.54009   1.54618   1.55310
  Beta virt. eigenvalues --    1.56145   1.56436   1.57222   1.57915   1.58815
  Beta virt. eigenvalues --    1.59746   1.60222   1.61935   1.63059   1.63483
  Beta virt. eigenvalues --    1.63945   1.64589   1.65285   1.65820   1.67044
  Beta virt. eigenvalues --    1.67177   1.68020   1.68562   1.68717   1.69550
  Beta virt. eigenvalues --    1.70565   1.71120   1.72500   1.72733   1.73241
  Beta virt. eigenvalues --    1.74404   1.74653   1.75759   1.75883   1.76528
  Beta virt. eigenvalues --    1.77553   1.77721   1.79239   1.79853   1.80075
  Beta virt. eigenvalues --    1.81201   1.81958   1.83238   1.84166   1.84537
  Beta virt. eigenvalues --    1.85640   1.86293   1.86919   1.87812   1.88202
  Beta virt. eigenvalues --    1.89000   1.90201   1.90906   1.91471   1.93354
  Beta virt. eigenvalues --    1.93645   1.93801   1.94288   1.94590   1.97677
  Beta virt. eigenvalues --    1.98244   1.99638   2.00162   2.02563   2.03444
  Beta virt. eigenvalues --    2.04455   2.05195   2.07256   2.07445   2.07671
  Beta virt. eigenvalues --    2.09581   2.10297   2.11648   2.13947   2.14516
  Beta virt. eigenvalues --    2.15315   2.16322   2.16449   2.17501   2.17811
  Beta virt. eigenvalues --    2.18957   2.19500   2.21613   2.21711   2.23541
  Beta virt. eigenvalues --    2.24942   2.26315   2.26446   2.28633   2.29209
  Beta virt. eigenvalues --    2.29552   2.30083   2.31000   2.31953   2.32885
  Beta virt. eigenvalues --    2.34648   2.36194   2.38401   2.39102   2.41858
  Beta virt. eigenvalues --    2.43032   2.44317   2.45631   2.46348   2.47814
  Beta virt. eigenvalues --    2.49013   2.50948   2.52365   2.53613   2.54683
  Beta virt. eigenvalues --    2.58479   2.59934   2.60510   2.61643   2.63074
  Beta virt. eigenvalues --    2.63751   2.64362   2.64445   2.64737   2.65326
  Beta virt. eigenvalues --    2.65647   2.66217   2.66885   2.67741   2.67859
  Beta virt. eigenvalues --    2.68961   2.69865   2.70407   2.71681   2.72648
  Beta virt. eigenvalues --    2.74000   2.74251   2.75454   2.75813   2.76806
  Beta virt. eigenvalues --    2.77824   2.78932   2.79146   2.79890   2.81859
  Beta virt. eigenvalues --    2.83072   2.84079   2.84941   2.85594   2.86238
  Beta virt. eigenvalues --    2.87615   2.89284   2.90136   2.90746   2.93180
  Beta virt. eigenvalues --    2.93770   2.95066   2.97612   2.99034   2.99542
  Beta virt. eigenvalues --    3.01069   3.03446   3.04258   3.04908   3.05897
  Beta virt. eigenvalues --    3.07859   3.08495   3.09773   3.10548   3.12891
  Beta virt. eigenvalues --    3.13236   3.14981   3.16159   3.17201   3.17733
  Beta virt. eigenvalues --    3.18938   3.20022   3.20315   3.22599   3.24322
  Beta virt. eigenvalues --    3.26656   3.27238   3.28674   3.28764   3.31187
  Beta virt. eigenvalues --    3.31781   3.32594   3.32769   3.33852   3.35414
  Beta virt. eigenvalues --    3.37592   3.40938   3.41724   3.43604   3.45976
  Beta virt. eigenvalues --    3.47558   3.48043   3.49075   3.52257   3.60985
  Beta virt. eigenvalues --    3.61313   3.66713   3.74327   3.74966   3.76494
  Beta virt. eigenvalues --    3.80665   3.84837   3.86677   3.88631   3.93930
  Beta virt. eigenvalues --    3.94742   3.95084   3.95463   3.97890   3.98749
  Beta virt. eigenvalues --    3.99407   4.00217   4.01554   4.02915   4.04382
  Beta virt. eigenvalues --    4.06224   4.07658   4.08561   4.09265   4.11995
  Beta virt. eigenvalues --    4.12863   4.15493   4.16597   4.19708   4.21385
  Beta virt. eigenvalues --    4.23732   4.26073   4.28369   4.30689   4.39740
  Beta virt. eigenvalues --    4.42510   4.43119   4.45888   4.47483   4.50445
  Beta virt. eigenvalues --    4.55199   4.90380   4.92573   4.99791   5.01297
  Beta virt. eigenvalues --    5.19212   5.21866   5.25086   5.28717   5.30540
  Beta virt. eigenvalues --    5.31435   5.46949   5.48859   5.59425   5.62151
  Beta virt. eigenvalues --    5.65217   5.66799   5.84174   5.86707   5.87824
  Beta virt. eigenvalues --    5.89651   6.13943   6.15620   7.66684   7.70930
  Beta virt. eigenvalues --    7.72102   7.90322   7.92903  10.18158  10.23321
  Beta virt. eigenvalues --   10.25458  10.35429  24.21299  24.22134  24.25911
  Beta virt. eigenvalues --   24.27412  24.28485  24.28928  24.41556  24.42062
  Beta virt. eigenvalues --   24.42445  24.43471  26.47635  26.65640  26.88010
  Beta virt. eigenvalues --   33.07064  36.12908  36.13763  43.76990  43.81002
  Beta virt. eigenvalues --   43.89474  50.49130  50.50399  50.53982  50.55028
  Beta virt. eigenvalues --   50.62387  50.63586 185.57566 217.29169 982.35910
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   26.367494  -9.427449   0.358468  -0.081699  -0.091758   0.128747
     2  C   -9.427449  12.140672  -0.876997   0.000781  -0.063601   0.042409
     3  C    0.358468  -0.876997   6.599985   0.380934   0.475620   0.288381
     4  H   -0.081699   0.000781   0.380934   0.561423  -0.012764  -0.051116
     5  H   -0.091758  -0.063601   0.475620  -0.012764   0.545186  -0.056079
     6  H    0.128747   0.042409   0.288381  -0.051116  -0.056079   0.554128
     7  C   -0.033417  -0.697731  -0.227125   0.045524   0.003024  -0.050092
     8  H   -0.128287  -0.043330   0.010018  -0.004334   0.000630  -0.002354
     9  H   -0.039005   0.110650   0.007140  -0.001827   0.003837   0.004959
    10  H   -0.016301  -0.067758   0.016663   0.002541  -0.002630   0.003591
    11  C   -6.473299   2.520213  -0.073136  -0.029587   0.024861  -0.028064
    12  O    0.065529  -0.079842   0.019510   0.006456  -0.000332  -0.003429
    13  N   -3.390242   1.095552   0.099046   0.003749   0.022076  -0.035436
    14  H   -0.202007   0.131189  -0.010633   0.002322   0.001925  -0.000617
    15  H    0.032417  -0.048784   0.006994  -0.000617  -0.000772  -0.000764
    16  Cu  -1.570145   0.525254  -0.175128   0.006938  -0.013650   0.018566
    17  H    0.003968  -0.000900   0.000037  -0.000011   0.000000   0.000004
    18  H   -0.000405   0.000153  -0.000015   0.000002   0.000001  -0.000002
    19  H    0.000167  -0.000124  -0.000009   0.000003  -0.000001   0.000000
    20  C   -0.009356   0.001587  -0.000033   0.000029  -0.000007  -0.000002
    21  C   -0.048633   0.014537  -0.000185  -0.000055  -0.000026   0.000019
    22  H   -0.000080  -0.000058   0.000051  -0.000004   0.000000   0.000002
    23  C   -0.011878   0.001059   0.000077   0.000011   0.000015  -0.000032
    24  H   -0.005665   0.000772  -0.000131  -0.000014  -0.000001  -0.000003
    25  O   -0.003809   0.000629  -0.000049  -0.000007   0.000003  -0.000005
    26  C   -0.040347   0.025060   0.019487  -0.002296  -0.000658   0.001221
    27  H   -0.000390   0.000092   0.000004  -0.000001   0.000000   0.000000
    28  N    0.106007  -0.041332  -0.001430   0.000290  -0.001129   0.001310
    29  C   -0.095223   0.020432  -0.013982   0.000985  -0.000390   0.000515
    30  O   -0.062392   0.013073  -0.000646  -0.000055  -0.000091   0.000122
    31  H   -0.001333   0.000694  -0.000217  -0.000022   0.000004   0.000003
    32  H   -0.000267   0.000046  -0.000005   0.000003   0.000000  -0.000002
    33  O   -0.044336   0.071529   0.013713   0.000231   0.000785  -0.000258
    34  O    0.194459  -0.028315   0.000288  -0.000008   0.000027  -0.000175
    35  Cl  -0.133568   0.037893   0.012300   0.000297   0.002045  -0.001894
    36  H    0.003782  -0.001180   0.000211   0.000158   0.000014  -0.000009
    37  H    0.018788   0.003981  -0.007846  -0.000357  -0.000129   0.000394
    38  H    0.011216  -0.007308   0.000760   0.000042   0.000024  -0.000006
    39  H    0.003664  -0.002974   0.000470  -0.000220  -0.000001   0.000026
    40  H   -0.071206   0.584599  -0.155407  -0.013806  -0.018439   0.005028
    41  H    1.266879  -0.238240  -0.037651  -0.006221  -0.006082   0.023802
    42  O    0.059727  -0.087927   0.030436   0.002926   0.005985  -0.007178
    43  H   -0.114308   0.007163   0.063405  -0.002623   0.006765  -0.019090
    44  H    0.027233  -0.005662   0.001912  -0.000206  -0.000051   0.000172
    45  H    0.084796  -0.007502   0.000602  -0.000144  -0.000082   0.000244
    46  H   -0.079533   0.017223  -0.000228   0.000296   0.000328  -0.000467
               7          8          9         10         11         12
     1  C   -0.033417  -0.128287  -0.039005  -0.016301  -6.473299   0.065529
     2  C   -0.697731  -0.043330   0.110650  -0.067758   2.520213  -0.079842
     3  C   -0.227125   0.010018   0.007140   0.016663  -0.073136   0.019510
     4  H    0.045524  -0.004334  -0.001827   0.002541  -0.029587   0.006456
     5  H    0.003024   0.000630   0.003837  -0.002630   0.024861  -0.000332
     6  H   -0.050092  -0.002354   0.004959   0.003591  -0.028064  -0.003429
     7  C    6.523219   0.451308   0.329801   0.410949  -0.142410   0.014764
     8  H    0.451308   0.592710  -0.058812  -0.014644   0.017755   0.001172
     9  H    0.329801  -0.058812   0.539222  -0.034312  -0.009197  -0.000168
    10  H    0.410949  -0.014644  -0.034312   0.528990   0.008883   0.000261
    11  C   -0.142410   0.017755  -0.009197   0.008883   9.228212   0.302869
    12  O    0.014764   0.001172  -0.000168   0.000261   0.302869   7.742312
    13  N    0.076732   0.027920   0.000405   0.013047   1.264421   0.044518
    14  H   -0.007012  -0.000149  -0.000971  -0.000452  -0.063596  -0.006433
    15  H    0.025611  -0.002208   0.004735   0.000128   0.009192  -0.013174
    16  Cu   0.105056   0.064452  -0.029633   0.000175  -0.721711   0.245629
    17  H   -0.000177   0.000003   0.000007  -0.000004   0.000069  -0.000013
    18  H   -0.000051  -0.000009   0.000002  -0.000010   0.000528   0.000047
    19  H    0.000042  -0.000006   0.000000   0.000003  -0.000204   0.000020
    20  C    0.000233  -0.000127   0.000002   0.000016  -0.001105  -0.001077
    21  C   -0.001079   0.003075  -0.000254   0.000002   0.003606   0.000499
    22  H   -0.000069   0.000001   0.000001  -0.000001   0.001480  -0.000031
    23  C   -0.000305  -0.000030   0.000016  -0.000027   0.020217   0.003796
    24  H    0.000497   0.000114  -0.000013   0.000017  -0.003028  -0.000622
    25  O   -0.000006   0.000007   0.000000  -0.000001   0.003460   0.000767
    26  C   -0.033241  -0.004611   0.000460  -0.000209   0.041095  -0.029849
    27  H   -0.000023   0.000007  -0.000001   0.000000   0.000098  -0.000032
    28  N    0.011045  -0.011347   0.000859   0.001708  -0.185184  -0.019035
    29  C    0.011192  -0.003934  -0.000011   0.000467  -0.199736  -0.058513
    30  O   -0.000044  -0.000239  -0.000034   0.000124  -0.021134  -0.008010
    31  H    0.000007  -0.000009   0.000002  -0.000004  -0.002294  -0.000448
    32  H    0.000002   0.000015  -0.000001   0.000000   0.000706   0.000183
    33  O   -0.021836  -0.000011   0.000609   0.000617   0.006581   0.000150
    34  O    0.000314  -0.000414   0.000632  -0.000159  -0.024371  -0.006601
    35  Cl  -0.011726  -0.017235   0.005373   0.001510   0.216821  -0.011873
    36  H   -0.000195  -0.000029  -0.000050  -0.000006  -0.010357   0.001329
    37  H   -0.001924   0.007142  -0.000798  -0.001044  -0.023934   0.001945
    38  H    0.001039  -0.005188   0.000597   0.000033   0.000257  -0.000201
    39  H   -0.000852  -0.000045   0.000005  -0.000007   0.014245  -0.000240
    40  H   -0.167123  -0.005462   0.001048  -0.026909   0.110226  -0.004805
    41  H   -0.125241  -0.015487  -0.000916   0.001537  -0.376678  -0.004110
    42  O    0.007027  -0.000210  -0.000096  -0.000172   0.346298  -0.062846
    43  H    0.024838   0.000563   0.004910  -0.000466   0.069194   0.007842
    44  H   -0.000522  -0.000476   0.000008   0.000315  -0.017441  -0.001989
    45  H   -0.005827  -0.001656   0.000285  -0.000044  -0.016214   0.000421
    46  H    0.003007   0.006180  -0.000564  -0.000335   0.045211   0.004202
              13         14         15         16         17         18
     1  C   -3.390242  -0.202007   0.032417  -1.570145   0.003968  -0.000405
     2  C    1.095552   0.131189  -0.048784   0.525254  -0.000900   0.000153
     3  C    0.099046  -0.010633   0.006994  -0.175128   0.000037  -0.000015
     4  H    0.003749   0.002322  -0.000617   0.006938  -0.000011   0.000002
     5  H    0.022076   0.001925  -0.000772  -0.013650   0.000000   0.000001
     6  H   -0.035436  -0.000617  -0.000764   0.018566   0.000004  -0.000002
     7  C    0.076732  -0.007012   0.025611   0.105056  -0.000177  -0.000051
     8  H    0.027920  -0.000149  -0.002208   0.064452   0.000003  -0.000009
     9  H    0.000405  -0.000971   0.004735  -0.029633   0.000007   0.000002
    10  H    0.013047  -0.000452   0.000128   0.000175  -0.000004  -0.000010
    11  C    1.264421  -0.063596   0.009192  -0.721711   0.000069   0.000528
    12  O    0.044518  -0.006433  -0.013174   0.245629  -0.000013   0.000047
    13  N    8.626327   0.182389   0.267032  -1.249701  -0.001908   0.001660
    14  H    0.182389   0.484996  -0.040919   0.183413   0.000042  -0.000092
    15  H    0.267032  -0.040919   0.396212   0.002655   0.000145  -0.000002
    16  Cu  -1.249701   0.183413   0.002655  37.298204   0.030540   0.002630
    17  H   -0.001908   0.000042   0.000145   0.030540   0.519591  -0.009364
    18  H    0.001660  -0.000092  -0.000002   0.002630  -0.009364   0.565738
    19  H   -0.001119   0.000100   0.000032  -0.003989   0.010887  -0.052245
    20  C   -0.003808   0.001165   0.001647  -0.162740  -0.056182   0.394714
    21  C   -0.016307  -0.012863  -0.001685   0.391771   0.533875  -0.024784
    22  H    0.001607  -0.000099   0.000077   0.017749   0.007241  -0.001461
    23  C    0.029429  -0.003559  -0.002365   0.061623  -0.059932  -0.000825
    24  H   -0.007841   0.000124   0.002038   0.001931  -0.009058  -0.005989
    25  O    0.001586  -0.000178   0.000333  -0.028025   0.000220   0.003463
    26  C    0.150960   0.008563   0.017120  -0.660776  -0.098782  -0.008476
    27  H    0.000110  -0.000076   0.000021  -0.006047  -0.014313  -0.013367
    28  N   -0.095909   0.046307   0.015986  -1.640718  -0.040404  -0.008115
    29  C   -0.231679   0.042108   0.003933  -1.831851  -0.033915   0.027257
    30  O    0.002670   0.003962   0.002108   0.161294  -0.001523   0.000642
    31  H   -0.000172   0.000233  -0.000093  -0.016943  -0.001013   0.001461
    32  H    0.001025  -0.000286   0.000085   0.011421   0.000335  -0.000269
    33  O    0.013817   0.000587  -0.000042  -0.095426  -0.000627   0.000268
    34  O   -0.152052  -0.005791   0.026039  -0.005559   0.000562  -0.000093
    35  Cl   0.313111   0.008507   0.015117  -1.992088   0.000718  -0.000531
    36  H    0.008753   0.001472  -0.008437   0.039202   0.000176   0.000123
    37  H   -0.004219  -0.006073  -0.002437   0.081889  -0.000842  -0.000102
    38  H    0.005402   0.003681  -0.000178  -0.044913   0.000055   0.000127
    39  H    0.013834   0.000310  -0.000351  -0.041762  -0.000112  -0.000006
    40  H   -0.000073  -0.026312  -0.008057  -0.007998  -0.000245   0.000536
    41  H   -0.277413   0.026766  -0.025261   0.015118   0.000207  -0.000034
    42  O   -0.013350  -0.000077  -0.000100  -0.031639  -0.000009  -0.000001
    43  H    0.050894  -0.005190   0.008807  -0.085989   0.000000   0.000003
    44  H   -0.026724   0.006932  -0.000326  -0.094398   0.002774  -0.028059
    45  H    0.020947  -0.003376  -0.004079  -0.214999  -0.002217   0.001941
    46  H    0.057490  -0.028511  -0.006617   0.315673   0.003521   0.001404
              19         20         21         22         23         24
     1  C    0.000167  -0.009356  -0.048633  -0.000080  -0.011878  -0.005665
     2  C   -0.000124   0.001587   0.014537  -0.000058   0.001059   0.000772
     3  C   -0.000009  -0.000033  -0.000185   0.000051   0.000077  -0.000131
     4  H    0.000003   0.000029  -0.000055  -0.000004   0.000011  -0.000014
     5  H   -0.000001  -0.000007  -0.000026   0.000000   0.000015  -0.000001
     6  H    0.000000  -0.000002   0.000019   0.000002  -0.000032  -0.000003
     7  C    0.000042   0.000233  -0.001079  -0.000069  -0.000305   0.000497
     8  H   -0.000006  -0.000127   0.003075   0.000001  -0.000030   0.000114
     9  H    0.000000   0.000002  -0.000254   0.000001   0.000016  -0.000013
    10  H    0.000003   0.000016   0.000002  -0.000001  -0.000027   0.000017
    11  C   -0.000204  -0.001105   0.003606   0.001480   0.020217  -0.003028
    12  O    0.000020  -0.001077   0.000499  -0.000031   0.003796  -0.000622
    13  N   -0.001119  -0.003808  -0.016307   0.001607   0.029429  -0.007841
    14  H    0.000100   0.001165  -0.012863  -0.000099  -0.003559   0.000124
    15  H    0.000032   0.001647  -0.001685   0.000077  -0.002365   0.002038
    16  Cu  -0.003989  -0.162740   0.391771   0.017749   0.061623   0.001931
    17  H    0.010887  -0.056182   0.533875   0.007241  -0.059932  -0.009058
    18  H   -0.052245   0.394714  -0.024784  -0.001461  -0.000825  -0.005989
    19  H    0.539448   0.392165   0.064427   0.004167  -0.020870  -0.001406
    20  C    0.392165   6.147992  -0.358076  -0.020646  -0.371762   0.033459
    21  C    0.064427  -0.358076   9.098719   0.053079  -0.330306  -0.005166
    22  H    0.004167  -0.020646   0.053079   0.514535   0.402735  -0.050372
    23  C   -0.020870  -0.371762  -0.330306   0.402735   6.230558   0.324598
    24  H   -0.001406   0.033459  -0.005166  -0.050372   0.324598   0.611090
    25  O   -0.009172   0.074392  -0.015899   0.004459  -0.021530   0.002555
    26  C   -0.078494  -0.178549  -3.319602   0.057757   0.397497  -0.104616
    27  H   -0.037267   0.411364  -0.090210   0.004059   0.006248   0.001889
    28  N    0.013528   0.121792  -0.179106  -0.037437   0.017810   0.036637
    29  C   -0.002974   0.480656  -0.205224  -0.113918  -0.465629   0.083437
    30  O    0.000284  -0.008044   0.021963   0.003005   0.000682  -0.001302
    31  H   -0.002115  -0.005967   0.006467  -0.004703  -0.004834   0.000988
    32  H    0.006402   0.013867  -0.075002  -0.018751   0.398851  -0.026231
    33  O   -0.000040  -0.000199  -0.021936   0.000043   0.001680  -0.000707
    34  O    0.000191  -0.001154  -0.033708   0.000349   0.002347   0.004817
    35  Cl   0.001647   0.007817  -0.181766   0.000052   0.001578  -0.002148
    36  H   -0.000067   0.000293   0.003506   0.000408  -0.000169  -0.004111
    37  H   -0.000164  -0.002291   0.025392  -0.000253  -0.002321   0.001012
    38  H   -0.000006   0.000092  -0.005986   0.000047   0.000395  -0.000193
    39  H   -0.000027  -0.000267  -0.000250  -0.000016  -0.000601   0.000674
    40  H   -0.000125   0.000188   0.001960  -0.000131   0.001809  -0.000413
    41  H    0.000013  -0.000325  -0.000479  -0.000020  -0.000906  -0.000245
    42  O    0.000003   0.000001   0.000041  -0.000015  -0.000017   0.000056
    43  H    0.000001  -0.000005  -0.000104   0.000004   0.000160   0.000003
    44  H    0.004976  -0.117724   0.112627   0.003304   0.009332   0.003929
    45  H   -0.000641  -0.027292  -0.003578  -0.002193   0.011295  -0.008677
    46  H   -0.000148   0.000631   0.111509   0.001264   0.020895   0.001313
              25         26         27         28         29         30
     1  C   -0.003809  -0.040347  -0.000390   0.106007  -0.095223  -0.062392
     2  C    0.000629   0.025060   0.000092  -0.041332   0.020432   0.013073
     3  C   -0.000049   0.019487   0.000004  -0.001430  -0.013982  -0.000646
     4  H   -0.000007  -0.002296  -0.000001   0.000290   0.000985  -0.000055
     5  H    0.000003  -0.000658   0.000000  -0.001129  -0.000390  -0.000091
     6  H   -0.000005   0.001221   0.000000   0.001310   0.000515   0.000122
     7  C   -0.000006  -0.033241  -0.000023   0.011045   0.011192  -0.000044
     8  H    0.000007  -0.004611   0.000007  -0.011347  -0.003934  -0.000239
     9  H    0.000000   0.000460  -0.000001   0.000859  -0.000011  -0.000034
    10  H   -0.000001  -0.000209   0.000000   0.001708   0.000467   0.000124
    11  C    0.003460   0.041095   0.000098  -0.185184  -0.199736  -0.021134
    12  O    0.000767  -0.029849  -0.000032  -0.019035  -0.058513  -0.008010
    13  N    0.001586   0.150960   0.000110  -0.095909  -0.231679   0.002670
    14  H   -0.000178   0.008563  -0.000076   0.046307   0.042108   0.003962
    15  H    0.000333   0.017120   0.000021   0.015986   0.003933   0.002108
    16  Cu  -0.028025  -0.660776  -0.006047  -1.640718  -1.831851   0.161294
    17  H    0.000220  -0.098782  -0.014313  -0.040404  -0.033915  -0.001523
    18  H    0.003463  -0.008476  -0.013367  -0.008115   0.027257   0.000642
    19  H   -0.009172  -0.078494  -0.037267   0.013528  -0.002974   0.000284
    20  C    0.074392  -0.178549   0.411364   0.121792   0.480656  -0.008044
    21  C   -0.015899  -3.319602  -0.090210  -0.179106  -0.205224   0.021963
    22  H    0.004459   0.057757   0.004059  -0.037437  -0.113918   0.003005
    23  C   -0.021530   0.397497   0.006248   0.017810  -0.465629   0.000682
    24  H    0.002555  -0.104616   0.001889   0.036637   0.083437  -0.001302
    25  O    7.757408   0.070195   0.002505  -0.013537   0.212467  -0.074542
    26  C    0.070195  16.687380   0.079734  -1.642402  -4.700748   0.058487
    27  H    0.002505   0.079734   0.529548  -0.014587  -0.029789   0.000234
    28  N   -0.013537  -1.642402  -0.014587   8.347986   1.341150  -0.002921
    29  C    0.212467  -4.700748  -0.029789   1.341150  10.707559   0.299250
    30  O   -0.074542   0.058487   0.000234  -0.002921   0.299250   7.820430
    31  H    0.231115  -0.110801  -0.000953   0.008440   0.126674  -0.005117
    32  H    0.001670   0.000844  -0.003955   0.005006  -0.009515  -0.000665
    33  O   -0.000078   0.029876  -0.000158   0.048360   0.008909   0.000420
    34  O   -0.000046   0.077941  -0.000032  -0.056762  -0.018457  -0.022415
    35  Cl  -0.001964   0.020086  -0.000942   0.435155   0.352227   0.031626
    36  H    0.000025  -0.014700  -0.000045   0.000889   0.004818  -0.002631
    37  H    0.000141  -0.033128  -0.000019  -0.014166  -0.009424  -0.000391
    38  H   -0.000038   0.011460  -0.000016   0.007037   0.003832   0.000027
    39  H    0.000208   0.006610   0.000005   0.000990  -0.005756  -0.000635
    40  H    0.000380   0.013978   0.000047  -0.039208  -0.019655  -0.001867
    41  H   -0.000133  -0.007561  -0.000013   0.006934   0.003424  -0.001407
    42  O    0.000000  -0.002196   0.000000   0.000481   0.000433   0.000140
    43  H    0.000024   0.000098   0.000000  -0.002075  -0.002959  -0.000486
    44  H   -0.029549   0.530129   0.002172  -0.010046  -0.169291  -0.000973
    45  H   -0.003505   0.086796  -0.000354   0.350037  -0.016035  -0.000883
    46  H    0.004157  -0.093465   0.001479   0.115890  -0.155992  -0.008757
              31         32         33         34         35         36
     1  C   -0.001333  -0.000267  -0.044336   0.194459  -0.133568   0.003782
     2  C    0.000694   0.000046   0.071529  -0.028315   0.037893  -0.001180
     3  C   -0.000217  -0.000005   0.013713   0.000288   0.012300   0.000211
     4  H   -0.000022   0.000003   0.000231  -0.000008   0.000297   0.000158
     5  H    0.000004   0.000000   0.000785   0.000027   0.002045   0.000014
     6  H    0.000003  -0.000002  -0.000258  -0.000175  -0.001894  -0.000009
     7  C    0.000007   0.000002  -0.021836   0.000314  -0.011726  -0.000195
     8  H   -0.000009   0.000015  -0.000011  -0.000414  -0.017235  -0.000029
     9  H    0.000002  -0.000001   0.000609   0.000632   0.005373  -0.000050
    10  H   -0.000004   0.000000   0.000617  -0.000159   0.001510  -0.000006
    11  C   -0.002294   0.000706   0.006581  -0.024371   0.216821  -0.010357
    12  O   -0.000448   0.000183   0.000150  -0.006601  -0.011873   0.001329
    13  N   -0.000172   0.001025   0.013817  -0.152052   0.313111   0.008753
    14  H    0.000233  -0.000286   0.000587  -0.005791   0.008507   0.001472
    15  H   -0.000093   0.000085  -0.000042   0.026039   0.015117  -0.008437
    16  Cu  -0.016943   0.011421  -0.095426  -0.005559  -1.992088   0.039202
    17  H   -0.001013   0.000335  -0.000627   0.000562   0.000718   0.000176
    18  H    0.001461  -0.000269   0.000268  -0.000093  -0.000531   0.000123
    19  H   -0.002115   0.006402  -0.000040   0.000191   0.001647  -0.000067
    20  C   -0.005967   0.013867  -0.000199  -0.001154   0.007817   0.000293
    21  C    0.006467  -0.075002  -0.021936  -0.033708  -0.181766   0.003506
    22  H   -0.004703  -0.018751   0.000043   0.000349   0.000052   0.000408
    23  C   -0.004834   0.398851   0.001680   0.002347   0.001578  -0.000169
    24  H    0.000988  -0.026231  -0.000707   0.004817  -0.002148  -0.004111
    25  O    0.231115   0.001670  -0.000078  -0.000046  -0.001964   0.000025
    26  C   -0.110801   0.000844   0.029876   0.077941   0.020086  -0.014700
    27  H   -0.000953  -0.003955  -0.000158  -0.000032  -0.000942  -0.000045
    28  N    0.008440   0.005006   0.048360  -0.056762   0.435155   0.000889
    29  C    0.126674  -0.009515   0.008909  -0.018457   0.352227   0.004818
    30  O   -0.005117  -0.000665   0.000420  -0.022415   0.031626  -0.002631
    31  H    0.396991  -0.000243   0.000053   0.000415   0.000948   0.000155
    32  H   -0.000243   0.506641  -0.000124  -0.000089  -0.000407   0.000239
    33  O    0.000053  -0.000124   7.994949  -0.001018   0.029610   0.000158
    34  O    0.000415  -0.000089  -0.001018   7.935037   0.002381   0.293171
    35  Cl   0.000948  -0.000407   0.029610   0.002381  18.866206   0.000345
    36  H    0.000155   0.000239   0.000158   0.293171   0.000345   0.395727
    37  H    0.000228  -0.000027   0.314353  -0.000788  -0.011823   0.000105
    38  H    0.000013  -0.000031   0.290730   0.000188   0.016036   0.000017
    39  H    0.000040   0.000081  -0.000068   0.321764  -0.000227  -0.030368
    40  H    0.000028   0.000096  -0.010867   0.001725  -0.012480  -0.000105
    41  H   -0.000016  -0.000031  -0.001172  -0.003882  -0.011857   0.002547
    42  O   -0.000017   0.000001  -0.000013  -0.001984   0.001206  -0.000011
    43  H   -0.000040   0.000007   0.000033   0.001185   0.005970  -0.000575
    44  H    0.001684  -0.004877  -0.000343   0.003814   0.028968  -0.001692
    45  H    0.001057  -0.002194   0.005125   0.008752   0.029619  -0.003701
    46  H   -0.001276   0.001735  -0.018673  -0.003559  -0.061693   0.002000
              37         38         39         40         41         42
     1  C    0.018788   0.011216   0.003664  -0.071206   1.266879   0.059727
     2  C    0.003981  -0.007308  -0.002974   0.584599  -0.238240  -0.087927
     3  C   -0.007846   0.000760   0.000470  -0.155407  -0.037651   0.030436
     4  H   -0.000357   0.000042  -0.000220  -0.013806  -0.006221   0.002926
     5  H   -0.000129   0.000024  -0.000001  -0.018439  -0.006082   0.005985
     6  H    0.000394  -0.000006   0.000026   0.005028   0.023802  -0.007178
     7  C   -0.001924   0.001039  -0.000852  -0.167123  -0.125241   0.007027
     8  H    0.007142  -0.005188  -0.000045  -0.005462  -0.015487  -0.000210
     9  H   -0.000798   0.000597   0.000005   0.001048  -0.000916  -0.000096
    10  H   -0.001044   0.000033  -0.000007  -0.026909   0.001537  -0.000172
    11  C   -0.023934   0.000257   0.014245   0.110226  -0.376678   0.346298
    12  O    0.001945  -0.000201  -0.000240  -0.004805  -0.004110  -0.062846
    13  N   -0.004219   0.005402   0.013834  -0.000073  -0.277413  -0.013350
    14  H   -0.006073   0.003681   0.000310  -0.026312   0.026766  -0.000077
    15  H   -0.002437  -0.000178  -0.000351  -0.008057  -0.025261  -0.000100
    16  Cu   0.081889  -0.044913  -0.041762  -0.007998   0.015118  -0.031639
    17  H   -0.000842   0.000055  -0.000112  -0.000245   0.000207  -0.000009
    18  H   -0.000102   0.000127  -0.000006   0.000536  -0.000034  -0.000001
    19  H   -0.000164  -0.000006  -0.000027  -0.000125   0.000013   0.000003
    20  C   -0.002291   0.000092  -0.000267   0.000188  -0.000325   0.000001
    21  C    0.025392  -0.005986  -0.000250   0.001960  -0.000479   0.000041
    22  H   -0.000253   0.000047  -0.000016  -0.000131  -0.000020  -0.000015
    23  C   -0.002321   0.000395  -0.000601   0.001809  -0.000906  -0.000017
    24  H    0.001012  -0.000193   0.000674  -0.000413  -0.000245   0.000056
    25  O    0.000141  -0.000038   0.000208   0.000380  -0.000133   0.000000
    26  C   -0.033128   0.011460   0.006610   0.013978  -0.007561  -0.002196
    27  H   -0.000019  -0.000016   0.000005   0.000047  -0.000013   0.000000
    28  N   -0.014166   0.007037   0.000990  -0.039208   0.006934   0.000481
    29  C   -0.009424   0.003832  -0.005756  -0.019655   0.003424   0.000433
    30  O   -0.000391   0.000027  -0.000635  -0.001867  -0.001407   0.000140
    31  H    0.000228   0.000013   0.000040   0.000028  -0.000016  -0.000017
    32  H   -0.000027  -0.000031   0.000081   0.000096  -0.000031   0.000001
    33  O    0.314353   0.290730  -0.000068  -0.010867  -0.001172  -0.000013
    34  O   -0.000788   0.000188   0.321764   0.001725  -0.003882  -0.001984
    35  Cl  -0.011823   0.016036  -0.000227  -0.012480  -0.011857   0.001206
    36  H    0.000105   0.000017  -0.030368  -0.000105   0.002547  -0.000011
    37  H    0.436044  -0.015686   0.000083  -0.002668   0.001391   0.000042
    38  H   -0.015686   0.383471   0.000007  -0.002001   0.000526  -0.000027
    39  H    0.000083   0.000007   0.388585   0.000158   0.001039  -0.001176
    40  H   -0.002668  -0.002001   0.000158   0.683339   0.004025   0.002327
    41  H    0.001391   0.000526   0.001039   0.004025   0.500459   0.010902
    42  O    0.000042  -0.000027  -0.001176   0.002327   0.010902   7.627677
    43  H   -0.000391   0.000027   0.000137  -0.003050  -0.056025   0.234783
    44  H    0.002188  -0.000920   0.000448  -0.015437   0.001293   0.000074
    45  H   -0.000432   0.000423   0.004197  -0.000975   0.003790   0.000028
    46  H    0.004113   0.000163  -0.000823   0.012934  -0.004899   0.000274
              43         44         45         46
     1  C   -0.114308   0.027233   0.084796  -0.079533
     2  C    0.007163  -0.005662  -0.007502   0.017223
     3  C    0.063405   0.001912   0.000602  -0.000228
     4  H   -0.002623  -0.000206  -0.000144   0.000296
     5  H    0.006765  -0.000051  -0.000082   0.000328
     6  H   -0.019090   0.000172   0.000244  -0.000467
     7  C    0.024838  -0.000522  -0.005827   0.003007
     8  H    0.000563  -0.000476  -0.001656   0.006180
     9  H    0.004910   0.000008   0.000285  -0.000564
    10  H   -0.000466   0.000315  -0.000044  -0.000335
    11  C    0.069194  -0.017441  -0.016214   0.045211
    12  O    0.007842  -0.001989   0.000421   0.004202
    13  N    0.050894  -0.026724   0.020947   0.057490
    14  H   -0.005190   0.006932  -0.003376  -0.028511
    15  H    0.008807  -0.000326  -0.004079  -0.006617
    16  Cu  -0.085989  -0.094398  -0.214999   0.315673
    17  H    0.000000   0.002774  -0.002217   0.003521
    18  H    0.000003  -0.028059   0.001941   0.001404
    19  H    0.000001   0.004976  -0.000641  -0.000148
    20  C   -0.000005  -0.117724  -0.027292   0.000631
    21  C   -0.000104   0.112627  -0.003578   0.111509
    22  H    0.000004   0.003304  -0.002193   0.001264
    23  C    0.000160   0.009332   0.011295   0.020895
    24  H    0.000003   0.003929  -0.008677   0.001313
    25  O    0.000024  -0.029549  -0.003505   0.004157
    26  C    0.000098   0.530129   0.086796  -0.093465
    27  H    0.000000   0.002172  -0.000354   0.001479
    28  N   -0.002075  -0.010046   0.350037   0.115890
    29  C   -0.002959  -0.169291  -0.016035  -0.155992
    30  O   -0.000486  -0.000973  -0.000883  -0.008757
    31  H   -0.000040   0.001684   0.001057  -0.001276
    32  H    0.000007  -0.004877  -0.002194   0.001735
    33  O    0.000033  -0.000343   0.005125  -0.018673
    34  O    0.001185   0.003814   0.008752  -0.003559
    35  Cl   0.005970   0.028968   0.029619  -0.061693
    36  H   -0.000575  -0.001692  -0.003701   0.002000
    37  H   -0.000391   0.002188  -0.000432   0.004113
    38  H    0.000027  -0.000920   0.000423   0.000163
    39  H    0.000137   0.000448   0.004197  -0.000823
    40  H   -0.003050  -0.015437  -0.000975   0.012934
    41  H   -0.056025   0.001293   0.003790  -0.004899
    42  O    0.234783   0.000074   0.000028   0.000274
    43  H    0.461498  -0.000143  -0.000142   0.000540
    44  H   -0.000143   0.557950   0.014113  -0.057536
    45  H   -0.000142   0.014113   0.428153  -0.047006
    46  H    0.000540  -0.057536  -0.047006   0.420939
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.077933   0.039895  -0.000946  -0.001073   0.001527  -0.001050
     2  C    0.039895  -0.019685   0.000355   0.000033  -0.000866   0.000330
     3  C   -0.000946   0.000355   0.000003   0.000458   0.000043   0.000346
     4  H   -0.001073   0.000033   0.000458  -0.000158  -0.000014   0.000050
     5  H    0.001527  -0.000866   0.000043  -0.000014  -0.000165   0.000098
     6  H   -0.001050   0.000330   0.000346   0.000050   0.000098  -0.000093
     7  C    0.002580  -0.002440   0.000012  -0.000032  -0.000189   0.000080
     8  H    0.001823  -0.001740   0.000551   0.000091  -0.000042   0.000019
     9  H    0.000529  -0.000164  -0.000155  -0.000013  -0.000028   0.000022
    10  H   -0.000030  -0.000155   0.000153   0.000006  -0.000011   0.000017
    11  C    0.047729  -0.018641   0.001979   0.001193  -0.000462   0.000240
    12  O    0.008895  -0.003234   0.001365   0.000345  -0.000034   0.000049
    13  N    0.022287  -0.015902  -0.001285   0.000036  -0.000253   0.000157
    14  H   -0.001477   0.002009  -0.000338  -0.000102   0.000031  -0.000004
    15  H   -0.000242   0.000782  -0.000649  -0.000020  -0.000001   0.000001
    16  Cu  -0.050552   0.021338  -0.001593  -0.000836   0.000359  -0.000304
    17  H   -0.000012   0.000024  -0.000002   0.000000   0.000000   0.000000
    18  H    0.000002  -0.000005   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000019   0.000007   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000117   0.000005  -0.000002  -0.000002   0.000000   0.000000
    21  C    0.000373   0.000063   0.000034   0.000009   0.000000   0.000000
    22  H    0.000043  -0.000008   0.000000   0.000000   0.000000   0.000000
    23  C    0.000077  -0.000002   0.000006   0.000002   0.000000   0.000000
    24  H   -0.000098   0.000019  -0.000006  -0.000001   0.000000   0.000000
    25  O   -0.000009  -0.000004   0.000000   0.000000   0.000000   0.000000
    26  C    0.000408  -0.000269  -0.000010   0.000036  -0.000005   0.000000
    27  H    0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    28  N   -0.000037   0.001277  -0.000110  -0.000034   0.000014  -0.000001
    29  C   -0.003610   0.000738  -0.000278  -0.000094   0.000012  -0.000001
    30  O   -0.001996   0.000092  -0.000114  -0.000056   0.000003  -0.000004
    31  H    0.000026  -0.000025  -0.000001  -0.000001   0.000000   0.000000
    32  H   -0.000012   0.000001   0.000000   0.000000   0.000000   0.000000
    33  O    0.000229  -0.000109   0.000007   0.000001  -0.000002   0.000002
    34  O   -0.000776   0.000103  -0.000010  -0.000008   0.000000   0.000000
    35  Cl   0.004730  -0.002152  -0.000352   0.000004  -0.000063   0.000048
    36  H   -0.000110   0.000011   0.000008  -0.000001   0.000000   0.000000
    37  H    0.000239  -0.000204   0.000116   0.000015   0.000003  -0.000004
    38  H    0.000044   0.000030  -0.000023  -0.000003   0.000000   0.000001
    39  H    0.000170  -0.000022   0.000003  -0.000001   0.000000  -0.000001
    40  H    0.001189  -0.000326  -0.000116   0.000035   0.000048  -0.000026
    41  H   -0.005026   0.003328   0.000137  -0.000156   0.000136  -0.000182
    42  O   -0.002574  -0.000507   0.000665   0.000060  -0.000007   0.000065
    43  H    0.003315  -0.000037  -0.001424   0.000104  -0.000089   0.000079
    44  H    0.000527  -0.000124   0.000013   0.000010  -0.000002   0.000001
    45  H    0.000338  -0.000189   0.000031  -0.000002   0.000000   0.000000
    46  H    0.001059  -0.000434   0.000156   0.000024  -0.000007   0.000004
               7          8          9         10         11         12
     1  C    0.002580   0.001823   0.000529  -0.000030   0.047729   0.008895
     2  C   -0.002440  -0.001740  -0.000164  -0.000155  -0.018641  -0.003234
     3  C    0.000012   0.000551  -0.000155   0.000153   0.001979   0.001365
     4  H   -0.000032   0.000091  -0.000013   0.000006   0.001193   0.000345
     5  H   -0.000189  -0.000042  -0.000028  -0.000011  -0.000462  -0.000034
     6  H    0.000080   0.000019   0.000022   0.000017   0.000240   0.000049
     7  C   -0.000290   0.000365  -0.000103  -0.000191   0.001016  -0.000484
     8  H    0.000365  -0.000446   0.000005   0.000169  -0.001536   0.000171
     9  H   -0.000103   0.000005  -0.000047  -0.000044  -0.000008  -0.000072
    10  H   -0.000191   0.000169  -0.000044   0.000149   0.000347   0.000008
    11  C    0.001016  -0.001536  -0.000008   0.000347  -0.057690  -0.001046
    12  O   -0.000484   0.000171  -0.000072   0.000008  -0.001046   0.084762
    13  N    0.002150  -0.002125  -0.000085   0.000103  -0.030613  -0.023941
    14  H   -0.001118   0.000749  -0.000030  -0.000132   0.005867  -0.000112
    15  H   -0.000165   0.000117   0.000000  -0.000061   0.001713  -0.001494
    16  Cu  -0.000538   0.001534   0.000069  -0.000166   0.046316  -0.021827
    17  H   -0.000003   0.000003   0.000000   0.000000  -0.000010   0.000010
    18  H    0.000000   0.000000   0.000000   0.000000   0.000008  -0.000004
    19  H    0.000000   0.000001   0.000000   0.000000   0.000014   0.000012
    20  C    0.000000   0.000004   0.000000   0.000000   0.000167  -0.000035
    21  C   -0.000027   0.000021  -0.000004   0.000004   0.000030   0.000830
    22  H    0.000000  -0.000001   0.000000   0.000000  -0.000067  -0.000025
    23  C    0.000014  -0.000020   0.000000   0.000001  -0.000642   0.000106
    24  H    0.000000   0.000004   0.000000  -0.000001   0.000069  -0.000073
    25  O    0.000002  -0.000001   0.000000   0.000000  -0.000074  -0.000073
    26  C    0.000588  -0.000508   0.000038   0.000028  -0.012794  -0.003038
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000007   0.000001
    28  N   -0.000755   0.000596  -0.000022  -0.000057   0.009358   0.003238
    29  C   -0.000469   0.000363  -0.000012  -0.000043   0.014699  -0.001436
    30  O    0.000099  -0.000040   0.000007   0.000000   0.000612  -0.009055
    31  H   -0.000003   0.000001   0.000000   0.000000   0.000139  -0.000113
    32  H    0.000000   0.000000   0.000000   0.000000   0.000010   0.000008
    33  O   -0.000057   0.000028  -0.000004  -0.000002   0.000078   0.000007
    34  O   -0.000018   0.000006  -0.000003  -0.000001   0.000504  -0.000348
    35  Cl  -0.000313  -0.000082  -0.000017  -0.000033  -0.002931  -0.002420
    36  H   -0.000004   0.000003   0.000000   0.000000   0.000404   0.000078
    37  H    0.000072  -0.000035   0.000008   0.000018  -0.000156   0.000108
    38  H   -0.000033  -0.000003   0.000000  -0.000009   0.000048  -0.000026
    39  H    0.000004  -0.000003   0.000001   0.000000  -0.000182  -0.000081
    40  H    0.000157  -0.000019   0.000036   0.000001  -0.000227  -0.000034
    41  H    0.000268   0.000145   0.000154  -0.000008   0.002744   0.000370
    42  O   -0.000159   0.000082  -0.000031  -0.000012   0.002901   0.000814
    43  H   -0.000058  -0.000077  -0.000012  -0.000003  -0.002327  -0.000532
    44  H    0.000033  -0.000049   0.000003   0.000004  -0.000867  -0.000003
    45  H    0.000021  -0.000042   0.000003   0.000002  -0.000369  -0.000120
    46  H    0.000067  -0.000105  -0.000009   0.000029  -0.001689   0.000795
              13         14         15         16         17         18
     1  C    0.022287  -0.001477  -0.000242  -0.050552  -0.000012   0.000002
     2  C   -0.015902   0.002009   0.000782   0.021338   0.000024  -0.000005
     3  C   -0.001285  -0.000338  -0.000649  -0.001593  -0.000002   0.000000
     4  H    0.000036  -0.000102  -0.000020  -0.000836   0.000000   0.000000
     5  H   -0.000253   0.000031  -0.000001   0.000359   0.000000   0.000000
     6  H    0.000157  -0.000004   0.000001  -0.000304   0.000000   0.000000
     7  C    0.002150  -0.001118  -0.000165  -0.000538  -0.000003   0.000000
     8  H   -0.002125   0.000749   0.000117   0.001534   0.000003   0.000000
     9  H   -0.000085  -0.000030   0.000000   0.000069   0.000000   0.000000
    10  H    0.000103  -0.000132  -0.000061  -0.000166   0.000000   0.000000
    11  C   -0.030613   0.005867   0.001713   0.046316  -0.000010   0.000008
    12  O   -0.023941  -0.000112  -0.001494  -0.021827   0.000010  -0.000004
    13  N    0.110107   0.005519   0.005984  -0.003909   0.000081   0.000007
    14  H    0.005519  -0.005270  -0.000807  -0.005248  -0.000008  -0.000004
    15  H    0.005984  -0.000807  -0.003846  -0.003716  -0.000037   0.000002
    16  Cu  -0.003909  -0.005248  -0.003716   0.851200  -0.000002  -0.000153
    17  H    0.000081  -0.000008  -0.000037  -0.000002   0.000054   0.000041
    18  H    0.000007  -0.000004   0.000002  -0.000153   0.000041  -0.000035
    19  H    0.000021  -0.000006  -0.000004   0.000751  -0.000023   0.000042
    20  C    0.000379  -0.000068   0.000033   0.001842  -0.000393   0.000460
    21  C   -0.002128   0.000021  -0.000342   0.011436   0.002528  -0.000945
    22  H   -0.000035   0.000012  -0.000002  -0.000795  -0.000057  -0.000003
    23  C   -0.001620   0.000335   0.000081  -0.005749  -0.000330   0.000134
    24  H    0.000450  -0.000063  -0.000021   0.000450  -0.000178   0.000034
    25  O   -0.000036   0.000027   0.000019  -0.002441  -0.000019   0.000025
    26  C   -0.008073   0.003935   0.002591  -0.064706  -0.002982   0.001304
    27  H   -0.000016   0.000004  -0.000001  -0.000069   0.000052  -0.000019
    28  N    0.003315  -0.004520  -0.003191   0.013729   0.000073  -0.000234
    29  C    0.019191  -0.004251  -0.001594   0.043504   0.000926  -0.000748
    30  O    0.004432   0.000263   0.000636  -0.039876  -0.000131   0.000067
    31  H    0.000127  -0.000026  -0.000004  -0.000141   0.000012  -0.000027
    32  H   -0.000033   0.000004   0.000004   0.000289   0.000085  -0.000013
    33  O    0.000014   0.000067  -0.000028   0.000176   0.000002  -0.000003
    34  O    0.001177  -0.000007  -0.000083   0.002035  -0.000011   0.000000
    35  Cl   0.000912   0.000051  -0.000067   0.010244   0.000007   0.000004
    36  H    0.000151  -0.000026   0.000053  -0.000367   0.000008  -0.000001
    37  H   -0.000632   0.000119   0.000050  -0.000087   0.000012  -0.000004
    38  H    0.000141  -0.000026  -0.000010  -0.000236  -0.000004   0.000001
    39  H   -0.000137   0.000019   0.000056  -0.000284   0.000001   0.000000
    40  H   -0.000015  -0.000165   0.000016  -0.000980   0.000002   0.000001
    41  H    0.002047  -0.000331   0.000325  -0.003713   0.000001   0.000000
    42  O   -0.000387  -0.000212  -0.000270  -0.001577   0.000000   0.000000
    43  H   -0.000496   0.000136  -0.000041   0.002484  -0.000001   0.000000
    44  H   -0.001137   0.000364   0.000050  -0.003755  -0.000099   0.000106
    45  H   -0.001400   0.000383   0.000395  -0.002363   0.000041   0.000008
    46  H   -0.006106   0.001143   0.000208   0.000933   0.000248  -0.000035
              19         20         21         22         23         24
     1  C   -0.000019  -0.000117   0.000373   0.000043   0.000077  -0.000098
     2  C    0.000007   0.000005   0.000063  -0.000008  -0.000002   0.000019
     3  C    0.000000  -0.000002   0.000034   0.000000   0.000006  -0.000006
     4  H    0.000000  -0.000002   0.000009   0.000000   0.000002  -0.000001
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  C    0.000000   0.000000  -0.000027   0.000000   0.000014   0.000000
     8  H    0.000001   0.000004   0.000021  -0.000001  -0.000020   0.000004
     9  H    0.000000   0.000000  -0.000004   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000004   0.000000   0.000001  -0.000001
    11  C    0.000014   0.000167   0.000030  -0.000067  -0.000642   0.000069
    12  O    0.000012  -0.000035   0.000830  -0.000025   0.000106  -0.000073
    13  N    0.000021   0.000379  -0.002128  -0.000035  -0.001620   0.000450
    14  H   -0.000006  -0.000068   0.000021   0.000012   0.000335  -0.000063
    15  H   -0.000004   0.000033  -0.000342  -0.000002   0.000081  -0.000021
    16  Cu   0.000751   0.001842   0.011436  -0.000795  -0.005749   0.000450
    17  H   -0.000023  -0.000393   0.002528  -0.000057  -0.000330  -0.000178
    18  H    0.000042   0.000460  -0.000945  -0.000003   0.000134   0.000034
    19  H   -0.000213  -0.001306   0.002092   0.000077   0.000265  -0.000103
    20  C   -0.001306  -0.002209  -0.004169   0.000734   0.005670  -0.000119
    21  C    0.002092  -0.004169   0.020506  -0.000528   0.000204  -0.001552
    22  H    0.000077   0.000734  -0.000528  -0.000208  -0.000544   0.000088
    23  C    0.000265   0.005670   0.000204  -0.000544  -0.010413   0.001323
    24  H   -0.000103  -0.000119  -0.001552   0.000088   0.001323  -0.000150
    25  O   -0.000031   0.000167  -0.001761  -0.000001  -0.000602   0.000124
    26  C   -0.000932   0.015875  -0.036218  -0.000705  -0.022838   0.004078
    27  H    0.000090  -0.000121   0.000572  -0.000025  -0.000603  -0.000011
    28  N   -0.000054  -0.005115   0.009408   0.000339   0.010834  -0.001700
    29  C   -0.000577  -0.013143   0.009520   0.001485   0.028357  -0.003501
    30  O   -0.000111   0.000747  -0.006141   0.000076  -0.000998   0.000385
    31  H    0.000014  -0.000031  -0.000321   0.000025   0.000528  -0.000023
    32  H   -0.000009  -0.000510   0.000781   0.000075   0.000078   0.000029
    33  O   -0.000001  -0.000003  -0.000066   0.000001   0.000032  -0.000001
    34  O   -0.000006   0.000005   0.000083  -0.000006  -0.000061   0.000016
    35  Cl  -0.000071  -0.000101  -0.000451   0.000040   0.000075  -0.000017
    36  H    0.000000  -0.000018  -0.000079   0.000019   0.000072  -0.000012
    37  H    0.000009   0.000006   0.000020  -0.000003  -0.000017   0.000007
    38  H   -0.000002   0.000000  -0.000047   0.000001   0.000010  -0.000002
    39  H    0.000000   0.000001  -0.000043   0.000002  -0.000020   0.000015
    40  H   -0.000001  -0.000010  -0.000048   0.000002   0.000008  -0.000002
    41  H   -0.000001  -0.000007   0.000027   0.000004   0.000005  -0.000003
    42  O    0.000000   0.000000   0.000005   0.000000   0.000005  -0.000003
    43  H    0.000000   0.000001   0.000000  -0.000001  -0.000003   0.000000
    44  H    0.000091   0.001539  -0.001998  -0.000096  -0.001754   0.000102
    45  H   -0.000016   0.000190  -0.001427   0.000056  -0.000939   0.000279
    46  H    0.000089   0.000181   0.001725  -0.000059  -0.001594   0.000143
              25         26         27         28         29         30
     1  C   -0.000009   0.000408   0.000004  -0.000037  -0.003610  -0.001996
     2  C   -0.000004  -0.000269   0.000000   0.001277   0.000738   0.000092
     3  C    0.000000  -0.000010   0.000000  -0.000110  -0.000278  -0.000114
     4  H    0.000000   0.000036   0.000000  -0.000034  -0.000094  -0.000056
     5  H    0.000000  -0.000005   0.000000   0.000014   0.000012   0.000003
     6  H    0.000000   0.000000   0.000000  -0.000001  -0.000001  -0.000004
     7  C    0.000002   0.000588   0.000000  -0.000755  -0.000469   0.000099
     8  H   -0.000001  -0.000508   0.000000   0.000596   0.000363  -0.000040
     9  H    0.000000   0.000038   0.000000  -0.000022  -0.000012   0.000007
    10  H    0.000000   0.000028   0.000000  -0.000057  -0.000043   0.000000
    11  C   -0.000074  -0.012794  -0.000007   0.009358   0.014699   0.000612
    12  O   -0.000073  -0.003038   0.000001   0.003238  -0.001436  -0.009055
    13  N   -0.000036  -0.008073  -0.000016   0.003315   0.019191   0.004432
    14  H    0.000027   0.003935   0.000004  -0.004520  -0.004251   0.000263
    15  H    0.000019   0.002591  -0.000001  -0.003191  -0.001594   0.000636
    16  Cu  -0.002441  -0.064706  -0.000069   0.013729   0.043504  -0.039876
    17  H   -0.000019  -0.002982   0.000052   0.000073   0.000926  -0.000131
    18  H    0.000025   0.001304  -0.000019  -0.000234  -0.000748   0.000067
    19  H   -0.000031  -0.000932   0.000090  -0.000054  -0.000577  -0.000111
    20  C    0.000167   0.015875  -0.000121  -0.005115  -0.013143   0.000747
    21  C   -0.001761  -0.036218   0.000572   0.009408   0.009520  -0.006141
    22  H   -0.000001  -0.000705  -0.000025   0.000339   0.001485   0.000076
    23  C   -0.000602  -0.022838  -0.000603   0.010834   0.028357  -0.000998
    24  H    0.000124   0.004078  -0.000011  -0.001700  -0.003501   0.000385
    25  O    0.002168  -0.002991  -0.000037  -0.000208   0.005833   0.000511
    26  C   -0.002991  -0.092166  -0.000998   0.024009   0.179790   0.008042
    27  H   -0.000037  -0.000998   0.000213   0.000146   0.001110  -0.000030
    28  N   -0.000208   0.024009   0.000146   0.098667  -0.065733  -0.018568
    29  C    0.005833   0.179790   0.001110  -0.065733  -0.230139   0.010924
    30  O    0.000511   0.008042  -0.000030  -0.018568   0.010924   0.079080
    31  H    0.000770   0.005594   0.000023  -0.000800  -0.006123   0.000671
    32  H   -0.000017  -0.000809   0.000020   0.000068   0.000256  -0.000051
    33  O    0.000001   0.000495   0.000001  -0.000242  -0.000362   0.000012
    34  O    0.000010   0.000589   0.000000   0.000043  -0.000190   0.000670
    35  Cl   0.000074   0.007889   0.000007  -0.004990  -0.003259   0.002606
    36  H   -0.000005   0.000493   0.000001  -0.000339  -0.000392  -0.000036
    37  H   -0.000005  -0.000646  -0.000001   0.000551   0.000266  -0.000128
    38  H    0.000001   0.000271   0.000000  -0.000147  -0.000102   0.000027
    39  H    0.000006  -0.000108   0.000000   0.000022   0.000254   0.000033
    40  H   -0.000001   0.000179   0.000000  -0.000158  -0.000101  -0.000060
    41  H   -0.000001  -0.000083   0.000000  -0.000003  -0.000022  -0.000142
    42  O    0.000000   0.000120   0.000000  -0.000103  -0.000203  -0.000020
    43  H    0.000000  -0.000080   0.000000   0.000062   0.000096   0.000036
    44  H   -0.000300  -0.008680  -0.000119   0.004333   0.012791  -0.000328
    45  H   -0.000021  -0.000204  -0.000008   0.000596   0.005154   0.000443
    46  H   -0.000240  -0.011428  -0.000011   0.008226   0.010729  -0.001665
              31         32         33         34         35         36
     1  C    0.000026  -0.000012   0.000229  -0.000776   0.004730  -0.000110
     2  C   -0.000025   0.000001  -0.000109   0.000103  -0.002152   0.000011
     3  C   -0.000001   0.000000   0.000007  -0.000010  -0.000352   0.000008
     4  H   -0.000001   0.000000   0.000001  -0.000008   0.000004  -0.000001
     5  H    0.000000   0.000000  -0.000002   0.000000  -0.000063   0.000000
     6  H    0.000000   0.000000   0.000002   0.000000   0.000048   0.000000
     7  C   -0.000003   0.000000  -0.000057  -0.000018  -0.000313  -0.000004
     8  H    0.000001   0.000000   0.000028   0.000006  -0.000082   0.000003
     9  H    0.000000   0.000000  -0.000004  -0.000003  -0.000017   0.000000
    10  H    0.000000   0.000000  -0.000002  -0.000001  -0.000033   0.000000
    11  C    0.000139   0.000010   0.000078   0.000504  -0.002931   0.000404
    12  O   -0.000113   0.000008   0.000007  -0.000348  -0.002420   0.000078
    13  N    0.000127  -0.000033   0.000014   0.001177   0.000912   0.000151
    14  H   -0.000026   0.000004   0.000067  -0.000007   0.000051  -0.000026
    15  H   -0.000004   0.000004  -0.000028  -0.000083  -0.000067   0.000053
    16  Cu  -0.000141   0.000289   0.000176   0.002035   0.010244  -0.000367
    17  H    0.000012   0.000085   0.000002  -0.000011   0.000007   0.000008
    18  H   -0.000027  -0.000013  -0.000003   0.000000   0.000004  -0.000001
    19  H    0.000014  -0.000009  -0.000001  -0.000006  -0.000071   0.000000
    20  C   -0.000031  -0.000510  -0.000003   0.000005  -0.000101  -0.000018
    21  C   -0.000321   0.000781  -0.000066   0.000083  -0.000451  -0.000079
    22  H    0.000025   0.000075   0.000001  -0.000006   0.000040   0.000019
    23  C    0.000528   0.000078   0.000032  -0.000061   0.000075   0.000072
    24  H   -0.000023   0.000029  -0.000001   0.000016  -0.000017  -0.000012
    25  O    0.000770  -0.000017   0.000001   0.000010   0.000074  -0.000005
    26  C    0.005594  -0.000809   0.000495   0.000589   0.007889   0.000493
    27  H    0.000023   0.000020   0.000001   0.000000   0.000007   0.000001
    28  N   -0.000800   0.000068  -0.000242   0.000043  -0.004990  -0.000339
    29  C   -0.006123   0.000256  -0.000362  -0.000190  -0.003259  -0.000392
    30  O    0.000671  -0.000051   0.000012   0.000670   0.002606  -0.000036
    31  H   -0.000717   0.000006  -0.000002   0.000004   0.000024  -0.000003
    32  H    0.000006  -0.000106  -0.000001   0.000003  -0.000017  -0.000008
    33  O   -0.000002  -0.000001  -0.000215   0.000000  -0.000064   0.000001
    34  O    0.000004   0.000003   0.000000  -0.003462  -0.000256   0.000174
    35  Cl   0.000024  -0.000017  -0.000064  -0.000256  -0.010329   0.000018
    36  H   -0.000003  -0.000008   0.000001   0.000174   0.000018  -0.000288
    37  H   -0.000001   0.000001  -0.000047   0.000037   0.000513   0.000000
    38  H    0.000000  -0.000001   0.000008  -0.000005   0.000024   0.000000
    39  H    0.000006  -0.000003   0.000000   0.000290   0.000021   0.000011
    40  H    0.000001  -0.000001   0.000040   0.000064   0.000768  -0.000004
    41  H    0.000003  -0.000001   0.000010   0.000000   0.000257  -0.000043
    42  O   -0.000005   0.000000   0.000000  -0.000024  -0.000109   0.000008
    43  H    0.000001   0.000000  -0.000001   0.000014  -0.000106   0.000012
    44  H    0.000261   0.000032   0.000082   0.000034   0.000770   0.000025
    45  H    0.000047  -0.000083   0.000017   0.000020   0.000111   0.000037
    46  H    0.000073  -0.000016   0.000155  -0.000085  -0.000723   0.000027
              37         38         39         40         41         42
     1  C    0.000239   0.000044   0.000170   0.001189  -0.005026  -0.002574
     2  C   -0.000204   0.000030  -0.000022  -0.000326   0.003328  -0.000507
     3  C    0.000116  -0.000023   0.000003  -0.000116   0.000137   0.000665
     4  H    0.000015  -0.000003  -0.000001   0.000035  -0.000156   0.000060
     5  H    0.000003   0.000000   0.000000   0.000048   0.000136  -0.000007
     6  H   -0.000004   0.000001  -0.000001  -0.000026  -0.000182   0.000065
     7  C    0.000072  -0.000033   0.000004   0.000157   0.000268  -0.000159
     8  H   -0.000035  -0.000003  -0.000003  -0.000019   0.000145   0.000082
     9  H    0.000008   0.000000   0.000001   0.000036   0.000154  -0.000031
    10  H    0.000018  -0.000009   0.000000   0.000001  -0.000008  -0.000012
    11  C   -0.000156   0.000048  -0.000182  -0.000227   0.002744   0.002901
    12  O    0.000108  -0.000026  -0.000081  -0.000034   0.000370   0.000814
    13  N   -0.000632   0.000141  -0.000137  -0.000015   0.002047  -0.000387
    14  H    0.000119  -0.000026   0.000019  -0.000165  -0.000331  -0.000212
    15  H    0.000050  -0.000010   0.000056   0.000016   0.000325  -0.000270
    16  Cu  -0.000087  -0.000236  -0.000284  -0.000980  -0.003713  -0.001577
    17  H    0.000012  -0.000004   0.000001   0.000002   0.000001   0.000000
    18  H   -0.000004   0.000001   0.000000   0.000001   0.000000   0.000000
    19  H    0.000009  -0.000002   0.000000  -0.000001  -0.000001   0.000000
    20  C    0.000006   0.000000   0.000001  -0.000010  -0.000007   0.000000
    21  C    0.000020  -0.000047  -0.000043  -0.000048   0.000027   0.000005
    22  H   -0.000003   0.000001   0.000002   0.000002   0.000004   0.000000
    23  C   -0.000017   0.000010  -0.000020   0.000008   0.000005   0.000005
    24  H    0.000007  -0.000002   0.000015  -0.000002  -0.000003  -0.000003
    25  O   -0.000005   0.000001   0.000006  -0.000001  -0.000001   0.000000
    26  C   -0.000646   0.000271  -0.000108   0.000179  -0.000083   0.000120
    27  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    28  N    0.000551  -0.000147   0.000022  -0.000158  -0.000003  -0.000103
    29  C    0.000266  -0.000102   0.000254  -0.000101  -0.000022  -0.000203
    30  O   -0.000128   0.000027   0.000033  -0.000060  -0.000142  -0.000020
    31  H   -0.000001   0.000000   0.000006   0.000001   0.000003  -0.000005
    32  H    0.000001  -0.000001  -0.000003  -0.000001  -0.000001   0.000000
    33  O   -0.000047   0.000008   0.000000   0.000040   0.000010   0.000000
    34  O    0.000037  -0.000005   0.000290   0.000064   0.000000  -0.000024
    35  Cl   0.000513   0.000024   0.000021   0.000768   0.000257  -0.000109
    36  H    0.000000   0.000000   0.000011  -0.000004  -0.000043   0.000008
    37  H   -0.000118   0.000000  -0.000002  -0.000153  -0.000012   0.000010
    38  H    0.000000  -0.000028   0.000000   0.000019   0.000004  -0.000002
    39  H   -0.000002   0.000000  -0.000174  -0.000005  -0.000007  -0.000011
    40  H   -0.000153   0.000019  -0.000005  -0.000323   0.000030   0.000037
    41  H   -0.000012   0.000004  -0.000007   0.000030  -0.000007  -0.000275
    42  O    0.000010  -0.000002  -0.000011   0.000037  -0.000275   0.001707
    43  H    0.000002   0.000000   0.000013   0.000032   0.000947  -0.000919
    44  H   -0.000071   0.000029  -0.000002   0.000007   0.000015   0.000004
    45  H   -0.000038   0.000026  -0.000008   0.000003  -0.000013   0.000000
    46  H    0.000025  -0.000027  -0.000016   0.000068   0.000046   0.000041
              43         44         45         46
     1  C    0.003315   0.000527   0.000338   0.001059
     2  C   -0.000037  -0.000124  -0.000189  -0.000434
     3  C   -0.001424   0.000013   0.000031   0.000156
     4  H    0.000104   0.000010  -0.000002   0.000024
     5  H   -0.000089  -0.000002   0.000000  -0.000007
     6  H    0.000079   0.000001   0.000000   0.000004
     7  C   -0.000058   0.000033   0.000021   0.000067
     8  H   -0.000077  -0.000049  -0.000042  -0.000105
     9  H   -0.000012   0.000003   0.000003  -0.000009
    10  H   -0.000003   0.000004   0.000002   0.000029
    11  C   -0.002327  -0.000867  -0.000369  -0.001689
    12  O   -0.000532  -0.000003  -0.000120   0.000795
    13  N   -0.000496  -0.001137  -0.001400  -0.006106
    14  H    0.000136   0.000364   0.000383   0.001143
    15  H   -0.000041   0.000050   0.000395   0.000208
    16  Cu   0.002484  -0.003755  -0.002363   0.000933
    17  H   -0.000001  -0.000099   0.000041   0.000248
    18  H    0.000000   0.000106   0.000008  -0.000035
    19  H    0.000000   0.000091  -0.000016   0.000089
    20  C    0.000001   0.001539   0.000190   0.000181
    21  C    0.000000  -0.001998  -0.001427   0.001725
    22  H   -0.000001  -0.000096   0.000056  -0.000059
    23  C   -0.000003  -0.001754  -0.000939  -0.001594
    24  H    0.000000   0.000102   0.000279   0.000143
    25  O    0.000000  -0.000300  -0.000021  -0.000240
    26  C   -0.000080  -0.008680  -0.000204  -0.011428
    27  H    0.000000  -0.000119  -0.000008  -0.000011
    28  N    0.000062   0.004333   0.000596   0.008226
    29  C    0.000096   0.012791   0.005154   0.010729
    30  O    0.000036  -0.000328   0.000443  -0.001665
    31  H    0.000001   0.000261   0.000047   0.000073
    32  H    0.000000   0.000032  -0.000083  -0.000016
    33  O   -0.000001   0.000082   0.000017   0.000155
    34  O    0.000014   0.000034   0.000020  -0.000085
    35  Cl  -0.000106   0.000770   0.000111  -0.000723
    36  H    0.000012   0.000025   0.000037   0.000027
    37  H    0.000002  -0.000071  -0.000038   0.000025
    38  H    0.000000   0.000029   0.000026  -0.000027
    39  H    0.000013  -0.000002  -0.000008  -0.000016
    40  H    0.000032   0.000007   0.000003   0.000068
    41  H    0.000947   0.000015  -0.000013   0.000046
    42  O   -0.000919   0.000004   0.000000   0.000041
    43  H    0.000039  -0.000007   0.000008  -0.000021
    44  H   -0.000007  -0.001652  -0.000229  -0.000753
    45  H    0.000008  -0.000229  -0.002500  -0.000804
    46  H   -0.000021  -0.000753  -0.000804  -0.004096
 Mulliken charges and spin densities:
               1          2
     1  C   -0.557002  -0.009660
     2  C    0.359774   0.003196
     3  C   -0.825659  -0.000975
     4  H    0.192056  -0.000095
     5  H    0.175517   0.000035
     6  H    0.183429  -0.000063
     7  C   -0.517205   0.000080
     8  H    0.137570  -0.000026
     9  H    0.161098   0.000012
    10  H    0.173920   0.000080
    11  C    0.166177   0.005844
    12  O   -0.150549   0.032313
    13  N    0.111445   0.078424
    14  H    0.288179  -0.003297
    15  H    0.328801  -0.003580
    16  Cu   0.144650   0.792709
    17  H    0.216573  -0.000090
    18  H    0.151606   0.000013
    19  H    0.172709   0.000090
    20  C   -0.757365   0.000525
    21  C    0.485195   0.001996
    22  H    0.172778  -0.000092
    23  C   -0.646817  -0.000527
    24  H    0.126006  -0.000025
    25  O   -0.170098   0.000857
    26  C   -1.227326  -0.014920
    27  H    0.172975   0.000169
    28  N    0.015214   0.081785
    29  C    0.662878   0.009611
    30  O   -0.193341   0.030926
    31  H    0.380928  -0.000014
    32  H    0.193709   0.000060
    33  O   -0.615253   0.000252
    34  O   -0.508967   0.000522
    35  Cl  -0.990950   0.000274
    36  H    0.318815  -0.000124
    37  H    0.244443  -0.000157
    38  H    0.344973  -0.000047
    39  H    0.329207  -0.000184
    40  H    0.190392  -0.000031
    41  H    0.331650   0.000968
    42  O   -0.121811  -0.000886
    43  H    0.344806   0.001145
    44  H    0.268035  -0.000803
    45  H    0.321124  -0.002566
    46  H    0.415710  -0.003727
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.225352  -0.008692
     2  C    0.550166   0.003165
     3  C   -0.274657  -0.001098
     7  C   -0.044618   0.000146
    11  C    0.166177   0.005844
    12  O   -0.150549   0.032313
    13  N    0.728425   0.071548
    16  Cu   0.144650   0.792709
    20  C   -0.260074   0.000797
    21  C    0.701768   0.001906
    23  C   -0.154325  -0.000583
    25  O    0.210830   0.000844
    26  C   -0.959291  -0.015723
    28  N    0.752048   0.075493
    29  C    0.662878   0.009611
    30  O   -0.193341   0.030926
    33  O   -0.025837   0.000048
    34  O    0.139055   0.000214
    35  Cl  -0.990950   0.000274
    42  O    0.222994   0.000259
 APT charges:
               1
     1  C    0.199869
     2  C    0.169402
     3  C    0.038433
     4  H   -0.011777
     5  H    0.002652
     6  H   -0.024659
     7  C    0.049074
     8  H   -0.012592
     9  H   -0.017267
    10  H   -0.016145
    11  C    1.627015
    12  O   -1.196572
    13  N   -0.750033
    14  H    0.342353
    15  H    0.249473
    16  Cu   1.942842
    17  H   -0.056346
    18  H   -0.023505
    19  H    0.011205
    20  C    0.046034
    21  C    0.192786
    22  H   -0.005668
    23  C    0.022572
    24  H   -0.027583
    25  O   -0.958780
    26  C    0.226968
    27  H   -0.020829
    28  N   -0.750757
    29  C    1.584150
    30  O   -1.199171
    31  H    0.430719
    32  H   -0.007857
    33  O   -0.891831
    34  O   -0.772678
    35  Cl  -1.042891
    36  H    0.357615
    37  H    0.486714
    38  H    0.353706
    39  H    0.361457
    40  H   -0.001498
    41  H   -0.014025
    42  O   -0.972107
    43  H    0.450014
    44  H    0.044658
    45  H    0.237755
    46  H    0.347102
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.185845
     2  C    0.167904
     3  C    0.004649
     7  C    0.003071
    11  C    1.627015
    12  O   -1.196572
    13  N   -0.158207
    16  Cu   1.942842
    20  C    0.012905
    21  C    0.136441
    23  C   -0.018536
    25  O   -0.528061
    26  C    0.271626
    28  N   -0.165900
    29  C    1.584150
    30  O   -1.199171
    33  O   -0.051412
    34  O   -0.053605
    35  Cl  -1.042891
    42  O   -0.522093
 Electronic spatial extent (au):  <R**2>=           7725.7239
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.2452    Y=             -3.7358    Z=            -12.5875  Tot=             13.1324
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -67.5255   YY=           -112.2739   ZZ=           -129.5875
   XY=              0.7301   XZ=             -9.7153   YZ=             -3.3358
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             35.6035   YY=             -9.1450   ZZ=            -26.4585
   XY=              0.7301   XZ=             -9.7153   YZ=             -3.3358
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             95.1182  YYY=            -12.7787  ZZZ=            -61.7842  XYY=             -6.4457
  XXY=            -46.4571  XXZ=            -29.7748  XZZ=            -29.3994  YZZ=            -52.5597
  YYZ=            -47.4015  XYZ=             21.4085
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6036.8614 YYYY=          -1301.1028 ZZZZ=          -1075.2095 XXXY=           -139.4400
 XXXZ=            -79.2419 YYYX=             62.2597 YYYZ=            -18.0566 ZZZX=            -68.6968
 ZZZY=            -49.5502 XXYY=          -1317.3763 XXZZ=          -1257.3191 YYZZ=           -423.2586
 XXYZ=            -17.7934 YYXZ=            -64.0794 ZZXY=             51.8360
 N-N= 2.648020271032D+03 E-N=-1.253242482932D+04  KE= 3.053148175586D+03
  Exact polarizability: 266.058  -3.904 227.271  -3.761  -4.874 219.704
 Approx polarizability: 220.633  -4.234 203.992  -4.924  -3.908 199.179
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00246      -2.76603      -0.98699      -0.92265
     2  C(13)             -0.00010      -0.11411      -0.04072      -0.03806
     3  C(13)              0.00007       0.07906       0.02821       0.02637
     4  H(1)               0.00000      -0.00590      -0.00210      -0.00197
     5  H(1)               0.00002       0.08785       0.03135       0.02930
     6  H(1)               0.00001       0.05919       0.02112       0.01974
     7  C(13)              0.00017       0.18716       0.06678       0.06243
     8  H(1)               0.00003       0.14258       0.05088       0.04756
     9  H(1)              -0.00001      -0.02513      -0.00897      -0.00838
    10  H(1)               0.00003       0.13800       0.04924       0.04603
    11  C(13)             -0.00239      -2.68590      -0.95840      -0.89592
    12  O(17)              0.05386     -32.65036     -11.65046     -10.89099
    13  N(14)              0.07081      22.88019       8.16422       7.63201
    14  H(1)              -0.00148      -6.63689      -2.36821      -2.21383
    15  H(1)              -0.00137      -6.12344      -2.18500      -2.04256
    16  Cu(63)            -0.29714    -352.44408    -125.76081    -117.56269
    17  H(1)               0.00021       0.91667       0.32709       0.30577
    18  H(1)               0.00000       0.01657       0.00591       0.00553
    19  H(1)               0.00000      -0.01990      -0.00710      -0.00664
    20  C(13)              0.00066       0.74757       0.26675       0.24936
    21  C(13)              0.00131       1.47822       0.52746       0.49308
    22  H(1)               0.00000      -0.01947      -0.00695      -0.00650
    23  C(13)             -0.00004      -0.04622      -0.01649      -0.01542
    24  H(1)              -0.00001      -0.02737      -0.00977      -0.00913
    25  O(17)             -0.00012       0.07527       0.02686       0.02511
    26  C(13)             -0.00246      -2.76283      -0.98585      -0.92158
    27  H(1)               0.00004       0.19761       0.07051       0.06592
    28  N(14)              0.07240      23.39313       8.34725       7.80311
    29  C(13)             -0.00239      -2.69039      -0.96000      -0.89742
    30  O(17)              0.05153     -31.23730     -11.14624     -10.41964
    31  H(1)               0.00000       0.01135       0.00405       0.00379
    32  H(1)               0.00001       0.04366       0.01558       0.01456
    33  O(17)             -0.00058       0.35184       0.12555       0.11736
    34  O(17)             -0.00433       2.62207       0.93562       0.87463
    35  Cl(35)            -0.00395      -1.73287      -0.61833      -0.57802
    36  H(1)              -0.00004      -0.19187      -0.06846      -0.06400
    37  H(1)               0.00000       0.00104       0.00037       0.00035
    38  H(1)              -0.00002      -0.07289      -0.02601      -0.02431
    39  H(1)              -0.00002      -0.09136      -0.03260      -0.03047
    40  H(1)              -0.00002      -0.08754      -0.03124      -0.02920
    41  H(1)               0.00063       2.82479       1.00795       0.94225
    42  O(17)              0.00523      -3.17081      -1.13142      -1.05767
    43  H(1)               0.00042       1.89718       0.67696       0.63283
    44  H(1)              -0.00001      -0.03662      -0.01307      -0.01222
    45  H(1)              -0.00125      -5.58985      -1.99460      -1.86457
    46  H(1)              -0.00157      -7.01111      -2.50174      -2.33865
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009968     -0.004263     -0.005704
     2   Atom        0.004424     -0.002041     -0.002383
     3   Atom        0.002192     -0.001215     -0.000977
     4   Atom        0.002163     -0.001360     -0.000803
     5   Atom        0.001264     -0.000609     -0.000655
     6   Atom        0.001821     -0.000913     -0.000907
     7   Atom        0.001957     -0.000456     -0.001501
     8   Atom        0.000777      0.000560     -0.001338
     9   Atom        0.001424     -0.000610     -0.000814
    10   Atom        0.000869      0.000044     -0.000913
    11   Atom        0.010424     -0.003242     -0.007182
    12   Atom        0.029369      0.031957     -0.061326
    13   Atom        0.050068     -0.068793      0.018725
    14   Atom       -0.003442      0.009340     -0.005898
    15   Atom       -0.004694     -0.011579      0.016273
    16   Atom        1.933843     -1.065735     -0.868108
    17   Atom        0.002318     -0.001060     -0.001257
    18   Atom        0.001161     -0.000342     -0.000818
    19   Atom        0.001595     -0.000846     -0.000750
    20   Atom        0.002172     -0.001003     -0.001169
    21   Atom        0.005436     -0.002501     -0.002936
    22   Atom        0.002246     -0.001030     -0.001216
    23   Atom        0.002388     -0.001401     -0.000986
    24   Atom        0.002084     -0.001648     -0.000436
    25   Atom        0.009315     -0.004255     -0.005060
    26   Atom        0.009655     -0.004684     -0.004971
    27   Atom        0.001131     -0.000533     -0.000599
    28   Atom        0.074476     -0.028170     -0.046306
    29   Atom        0.010303     -0.001646     -0.008657
    30   Atom        0.046625     -0.039734     -0.006891
    31   Atom        0.001694     -0.001527     -0.000166
    32   Atom        0.001303     -0.000827     -0.000476
    33   Atom       -0.003466      0.006074     -0.002608
    34   Atom       -0.006157      0.003451      0.002706
    35   Atom       -0.001845      0.001269      0.000576
    36   Atom       -0.003050      0.000454      0.002596
    37   Atom       -0.003505      0.007571     -0.004066
    38   Atom       -0.001532      0.002990     -0.001457
    39   Atom       -0.004244      0.005775     -0.001532
    40   Atom        0.003592     -0.000913     -0.002680
    41   Atom        0.004278     -0.002911     -0.001367
    42   Atom        0.006214     -0.001258     -0.004956
    43   Atom        0.002238     -0.000723     -0.001515
    44   Atom        0.003225     -0.000707     -0.002518
    45   Atom        0.000156     -0.009304      0.009148
    46   Atom       -0.004154      0.014001     -0.009847
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.002272     -0.002187     -0.002402
     2   Atom        0.002604      0.000598      0.000087
     3   Atom        0.000636      0.000774      0.000173
     4   Atom        0.000142      0.001374      0.000023
     5   Atom        0.000670      0.000578      0.000175
     6   Atom        0.000128      0.000172      0.000002
     7   Atom        0.002018     -0.000489     -0.000301
     8   Atom        0.002423     -0.001055     -0.001015
     9   Atom        0.001021     -0.000759     -0.000318
    10   Atom        0.001307     -0.000087     -0.000041
    11   Atom       -0.005787     -0.004185     -0.008135
    12   Atom       -0.120633      0.059016     -0.047442
    13   Atom        0.049837     -0.120933     -0.044009
    14   Atom        0.008481     -0.008995     -0.009831
    15   Atom        0.002849     -0.009495      0.002984
    16   Atom       -0.887543     -0.621213     -3.059523
    17   Atom       -0.001934      0.001508     -0.000991
    18   Atom       -0.001059     -0.000388      0.000230
    19   Atom       -0.000326     -0.000477     -0.000032
    20   Atom       -0.001123     -0.000598      0.000214
    21   Atom       -0.000272      0.000814     -0.000433
    22   Atom        0.000937      0.000684      0.000134
    23   Atom        0.000426      0.001391      0.000181
    24   Atom        0.000973      0.002585      0.000592
    25   Atom       -0.007038     -0.009579      0.000250
    26   Atom       -0.003517     -0.002903     -0.001899
    27   Atom       -0.000490      0.000129     -0.000048
    28   Atom       -0.100941      0.085690     -0.053174
    29   Atom       -0.002415     -0.007232     -0.005829
    30   Atom        0.086243     -0.100738     -0.055851
    31   Atom        0.001435     -0.002723     -0.001464
    32   Atom        0.000119      0.000893      0.000053
    33   Atom        0.000894     -0.000244     -0.002487
    34   Atom        0.001518      0.001865      0.009183
    35   Atom        0.002186      0.001870      0.005274
    36   Atom        0.001525      0.001821      0.005121
    37   Atom        0.001373      0.000039      0.000596
    38   Atom        0.000434     -0.000118     -0.001074
    39   Atom        0.000419      0.000193      0.005569
    40   Atom        0.004549      0.002295      0.001430
    41   Atom       -0.001188     -0.002986     -0.000013
    42   Atom       -0.005876     -0.001534     -0.002268
    43   Atom       -0.001711     -0.000067     -0.000123
    44   Atom       -0.005306     -0.002817      0.001859
    45   Atom       -0.004341      0.014433      0.001148
    46   Atom       -0.006879      0.005146     -0.010453
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0080    -1.078    -0.385    -0.359  0.1707  0.6009  0.7809
     1 C(13)  Bbb    -0.0025    -0.335    -0.119    -0.112  0.0359  0.7882 -0.6144
              Bcc     0.0105     1.412     0.504     0.471  0.9847 -0.1329 -0.1130
 
              Baa    -0.0030    -0.400    -0.143    -0.134 -0.3393  0.9181  0.2048
     2 C(13)  Bbb    -0.0024    -0.323    -0.115    -0.108 -0.0021 -0.2185  0.9758
              Bcc     0.0054     0.723     0.258     0.241  0.9407  0.3306  0.0761
 
              Baa    -0.0013    -0.179    -0.064    -0.060 -0.1379  0.9753 -0.1726
     3 C(13)  Bbb    -0.0012    -0.155    -0.055    -0.052 -0.2478  0.1348  0.9594
              Bcc     0.0025     0.334     0.119     0.111  0.9589  0.1751  0.2231
 
              Baa    -0.0014    -0.740    -0.264    -0.247 -0.2327  0.8245  0.5159
     4 H(1)   Bbb    -0.0013    -0.705    -0.251    -0.235 -0.2828 -0.5649  0.7752
              Bcc     0.0027     1.444     0.515     0.482  0.9305  0.0345  0.3646
 
              Baa    -0.0008    -0.443    -0.158    -0.148 -0.3859  0.7785  0.4950
     5 H(1)   Bbb    -0.0008    -0.431    -0.154    -0.144 -0.0525 -0.5542  0.8307
              Bcc     0.0016     0.874     0.312     0.291  0.9211  0.2946  0.2547
 
              Baa    -0.0009    -0.494    -0.176    -0.165 -0.0765  0.7290  0.6802
     6 H(1)   Bbb    -0.0009    -0.487    -0.174    -0.162 -0.0142 -0.6830  0.7303
              Bcc     0.0018     0.980     0.350     0.327  0.9970  0.0463  0.0626
 
              Baa    -0.0016    -0.216    -0.077    -0.072 -0.3889  0.7989  0.4589
     7 C(13)  Bbb    -0.0016    -0.210    -0.075    -0.070  0.3224 -0.3486  0.8801
              Bcc     0.0032     0.426     0.152     0.142  0.8631  0.4902 -0.1220
 
              Baa    -0.0018    -0.949    -0.339    -0.316  0.0721  0.3332  0.9401
     8 H(1)   Bbb    -0.0018    -0.937    -0.334    -0.313  0.7183 -0.6713  0.1829
              Bcc     0.0035     1.886     0.673     0.629  0.6920  0.6621 -0.2877
 
              Baa    -0.0010    -0.559    -0.200    -0.187  0.1862  0.2543  0.9490
     9 H(1)   Bbb    -0.0010    -0.552    -0.197    -0.184 -0.4199  0.8939 -0.1571
              Bcc     0.0021     1.111     0.396     0.371  0.8883  0.3692 -0.2732
 
              Baa    -0.0009    -0.498    -0.178    -0.166  0.4256 -0.5388  0.7271
    10 H(1)   Bbb    -0.0009    -0.478    -0.171    -0.160 -0.4111  0.6007  0.6857
              Bcc     0.0018     0.976     0.348     0.326  0.8062  0.5907 -0.0342
 
              Baa    -0.0154    -2.069    -0.738    -0.690  0.2586  0.6185  0.7420
    11 C(13)  Bbb     0.0028     0.375     0.134     0.125  0.1828  0.7229 -0.6663
              Bcc     0.0126     1.695     0.605     0.565  0.9485 -0.3080 -0.0739
 
              Baa    -0.0961     6.957     2.482     2.321  0.6913  0.4381 -0.5746
    12 O(17)  Bbb    -0.0791     5.724     2.043     1.909  0.2524  0.5988  0.7601
              Bcc     0.1753   -12.681    -4.525    -4.230  0.6771 -0.6704  0.3034
 
              Baa    -0.0876    -3.378    -1.205    -1.127  0.5931  0.2324  0.7709
    13 N(14)  Bbb    -0.0869    -3.352    -1.196    -1.118 -0.3512  0.9362 -0.0120
              Bcc     0.1745     6.730     2.402     2.245  0.7245  0.2636 -0.6369
 
              Baa    -0.0140    -7.460    -2.662    -2.488  0.5833  0.1261  0.8024
    14 H(1)   Bbb    -0.0060    -3.222    -1.150    -1.075  0.6756 -0.6238 -0.3931
              Bcc     0.0200    10.682     3.812     3.563  0.4509  0.7714 -0.4491
 
              Baa    -0.0141    -7.520    -2.683    -2.509 -0.4925  0.8377 -0.2363
    15 H(1)   Bbb    -0.0059    -3.168    -1.130    -1.057  0.7959  0.5433  0.2672
              Bcc     0.0200    10.689     3.814     3.565 -0.3522  0.0564  0.9342
 
              Baa    -4.2143  -596.669  -212.906  -199.028  0.1715  0.7110  0.6819
    16 Cu(63) Bbb     1.9381   274.403    97.914    91.531  0.6691  0.4240 -0.6104
              Bcc     2.2762   322.266   114.993   107.496  0.7231 -0.5610  0.4030
 
              Baa    -0.0022    -1.161    -0.414    -0.387  0.1162  0.7646  0.6340
    17 H(1)   Bbb    -0.0016    -0.879    -0.314    -0.293 -0.5103 -0.5017  0.6985
              Bcc     0.0038     2.040     0.728     0.681  0.8521 -0.4047  0.3319
 
              Baa    -0.0009    -0.490    -0.175    -0.163 -0.1907 -0.6454  0.7396
    18 H(1)   Bbb    -0.0009    -0.462    -0.165    -0.154  0.4455  0.6145  0.6511
              Bcc     0.0018     0.953     0.340     0.318  0.8747 -0.4537 -0.1703
 
              Baa    -0.0010    -0.512    -0.183    -0.171  0.2104  0.7739  0.5974
    19 H(1)   Bbb    -0.0008    -0.410    -0.146    -0.137  0.0716 -0.6216  0.7800
              Bcc     0.0017     0.922     0.329     0.307  0.9750 -0.1213 -0.1862
 
              Baa    -0.0014    -0.183    -0.065    -0.061  0.2562  0.9358 -0.2422
    20 C(13)  Bbb    -0.0013    -0.170    -0.061    -0.057  0.2266  0.1854  0.9562
              Bcc     0.0026     0.354     0.126     0.118  0.9397 -0.2998 -0.1645
 
              Baa    -0.0032    -0.435    -0.155    -0.145 -0.0665  0.4863  0.8713
    21 C(13)  Bbb    -0.0023    -0.307    -0.110    -0.102  0.0814  0.8729 -0.4810
              Bcc     0.0055     0.742     0.265     0.247  0.9945 -0.0390  0.0977
 
              Baa    -0.0014    -0.729    -0.260    -0.243 -0.2710  0.4085  0.8716
    22 H(1)   Bbb    -0.0013    -0.670    -0.239    -0.223 -0.1457  0.8777 -0.4566
              Bcc     0.0026     1.398     0.499     0.466  0.9515  0.2507  0.1783
 
              Baa    -0.0015    -0.201    -0.072    -0.067 -0.2523 -0.4665  0.8477
    23 C(13)  Bbb    -0.0014    -0.193    -0.069    -0.064 -0.2468  0.8781  0.4098
              Bcc     0.0029     0.394     0.141     0.131  0.9356  0.1058  0.3367
 
              Baa    -0.0021    -1.095    -0.391    -0.365 -0.5411  0.0751  0.8376
    24 H(1)   Bbb    -0.0019    -1.003    -0.358    -0.334 -0.1285  0.9769 -0.1707
              Bcc     0.0039     2.098     0.749     0.700  0.8311  0.2000  0.5189
 
              Baa    -0.0114     0.824     0.294     0.275  0.4969  0.4642  0.7332
    25 O(17)  Bbb    -0.0048     0.344     0.123     0.115  0.0394  0.8319 -0.5535
              Bcc     0.0161    -1.168    -0.417    -0.390  0.8669 -0.3039 -0.3951
 
              Baa    -0.0079    -1.060    -0.378    -0.354  0.2502  0.6803  0.6889
    26 C(13)  Bbb    -0.0029    -0.395    -0.141    -0.132 -0.0336 -0.7051  0.7084
              Bcc     0.0108     1.455     0.519     0.485  0.9676 -0.2004 -0.1536
 
              Baa    -0.0007    -0.357    -0.127    -0.119  0.2448  0.9502  0.1928
    27 H(1)   Bbb    -0.0006    -0.323    -0.115    -0.108 -0.1200 -0.1676  0.9785
              Bcc     0.0013     0.680     0.243     0.227  0.9621 -0.2627  0.0730
 
              Baa    -0.0912    -3.518    -1.255    -1.174 -0.1165  0.5246  0.8433
    28 N(14)  Bbb    -0.0899    -3.467    -1.237    -1.156  0.6163  0.7040 -0.3528
              Bcc     0.1811     6.985     2.492     2.330  0.7788 -0.4786  0.4054
 
              Baa    -0.0142    -1.912    -0.682    -0.638  0.2929  0.4471  0.8452
    29 C(13)  Bbb     0.0015     0.199     0.071     0.067 -0.1114  0.8939 -0.4343
              Bcc     0.0128     1.712     0.611     0.571  0.9496 -0.0331 -0.3117
 
              Baa    -0.0945     6.839     2.440     2.281 -0.6332  0.7275 -0.2642
    30 O(17)  Bbb    -0.0789     5.707     2.036     1.904  0.2770  0.5318  0.8003
              Bcc     0.1734   -12.545    -4.476    -4.185  0.7227  0.4335 -0.5382
 
              Baa    -0.0025    -1.339    -0.478    -0.447  0.1849  0.7225  0.6662
    31 H(1)   Bbb    -0.0018    -0.976    -0.348    -0.325  0.6252 -0.6095  0.4875
              Bcc     0.0043     2.315     0.826     0.772  0.7582  0.3264 -0.5644
 
              Baa    -0.0008    -0.452    -0.161    -0.151 -0.3640 -0.2182  0.9055
    32 H(1)   Bbb    -0.0008    -0.444    -0.159    -0.148 -0.1307  0.9745  0.1823
              Bcc     0.0017     0.897     0.320     0.299  0.9222  0.0520  0.3832
 
              Baa    -0.0035     0.257     0.092     0.086  0.9958 -0.0817  0.0418
    33 O(17)  Bbb    -0.0033     0.237     0.084     0.079 -0.0193  0.2589  0.9657
              Bcc     0.0068    -0.493    -0.176    -0.165  0.0897  0.9625 -0.2562
 
              Baa    -0.0066     0.479     0.171     0.160  0.8633  0.2626 -0.4310
    34 O(17)  Bbb    -0.0059     0.430     0.154     0.144 -0.4886  0.6489 -0.5833
              Bcc     0.0126    -0.910    -0.325    -0.303  0.1264  0.7141  0.6885
 
              Baa    -0.0044    -0.229    -0.082    -0.076  0.0741 -0.6962  0.7140
    35 Cl(35) Bbb    -0.0028    -0.144    -0.051    -0.048  0.9495 -0.1697 -0.2641
              Bcc     0.0071     0.373     0.133     0.124  0.3050  0.6975  0.6485
 
              Baa    -0.0037    -1.983    -0.708    -0.661 -0.2674  0.7846 -0.5594
    36 H(1)   Bbb    -0.0036    -1.913    -0.682    -0.638  0.9373  0.0771 -0.3399
              Bcc     0.0073     3.896     1.390     1.299  0.2236  0.6152  0.7560
 
              Baa    -0.0041    -2.187    -0.780    -0.729  0.0727 -0.0594  0.9956
    37 H(1)   Bbb    -0.0037    -1.958    -0.699    -0.653  0.9900 -0.1168 -0.0793
              Bcc     0.0078     4.145     1.479     1.383  0.1210  0.9914  0.0503
 
              Baa    -0.0017    -0.910    -0.325    -0.304  0.1375  0.2088  0.9682
    38 H(1)   Bbb    -0.0016    -0.839    -0.299    -0.280  0.9861 -0.1206 -0.1141
              Bcc     0.0033     1.749     0.624     0.583  0.0930  0.9705 -0.2225
 
              Baa    -0.0045    -2.423    -0.865    -0.808  0.1019 -0.4757  0.8737
    39 H(1)   Bbb    -0.0043    -2.271    -0.810    -0.758  0.9942  0.0176 -0.1064
              Bcc     0.0088     4.695     1.675     1.566  0.0353  0.8794  0.4747
 
              Baa    -0.0037    -1.994    -0.711    -0.665 -0.5240  0.8516 -0.0149
    40 H(1)   Bbb    -0.0034    -1.826    -0.652    -0.609 -0.2332 -0.1267  0.9641
              Bcc     0.0072     3.820     1.363     1.274  0.8192  0.5086  0.2650
 
              Baa    -0.0034    -1.797    -0.641    -0.599  0.3122  0.8249  0.4712
    41 H(1)   Bbb    -0.0023    -1.245    -0.444    -0.415  0.2591 -0.5511  0.7932
              Bcc     0.0057     3.042     1.086     1.015  0.9140 -0.1255 -0.3858
 
              Baa    -0.0075     0.540     0.193     0.180  0.3350  0.5870  0.7371
    42 O(17)  Bbb    -0.0020     0.144     0.051     0.048 -0.3418 -0.6533  0.6756
              Bcc     0.0094    -0.683    -0.244    -0.228  0.8781 -0.4782 -0.0182
 
              Baa    -0.0016    -0.880    -0.314    -0.294  0.2896  0.6303  0.7203
    43 H(1)   Bbb    -0.0014    -0.731    -0.261    -0.244 -0.2980 -0.6558  0.6937
              Bcc     0.0030     1.611     0.575     0.538  0.9096 -0.4156 -0.0021
 
              Baa    -0.0044    -2.352    -0.839    -0.784  0.5913  0.8011  0.0931
    44 H(1)   Bbb    -0.0036    -1.917    -0.684    -0.639  0.1942 -0.2534  0.9477
              Bcc     0.0080     4.269     1.523     1.424  0.7827 -0.5422 -0.3054
 
              Baa    -0.0141    -7.543    -2.691    -2.516  0.6237  0.6599 -0.4191
    45 H(1)   Bbb    -0.0057    -3.056    -1.091    -1.019 -0.5033  0.7492  0.4305
              Bcc     0.0199    10.599     3.782     3.535  0.5981 -0.0576  0.7994
 
              Baa    -0.0145    -7.724    -2.756    -2.576 -0.2788  0.2709  0.9214
    46 H(1)   Bbb    -0.0062    -3.316    -1.183    -1.106  0.9065  0.3909  0.1594
              Bcc     0.0207    11.040     3.939     3.683 -0.3170  0.8797 -0.3545
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Jul 14 16:09:41 2021, MaxMem=  4294967296 cpu:        65.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 9.64747546D-02-1.46976308D+00-4.95229401D+00
 Polarizability= 2.66058389D+02-3.90407062D+00 2.27270887D+02
                -3.76083607D+00-4.87379047D+00 2.19704419D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -8.4299   -3.5129    0.0035    0.0036    0.0049   12.2834
 Low frequencies ---   23.8452   36.5737   43.1126
 Diagonal vibrational polarizability:
      467.8959535     279.9733952     403.8208448
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     23.6088                36.3429                43.0132
 Red. masses --      4.4933                 4.3370                 5.4502
 Frc consts  --      0.0015                 0.0034                 0.0059
 IR Inten    --      1.4025                 2.0451                 2.4563
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.02   0.03     0.03   0.00   0.04    -0.02   0.02  -0.02
     2   6    -0.04   0.07   0.02     0.00  -0.04   0.13    -0.03   0.02   0.00
     3   6    -0.04   0.13   0.07    -0.01  -0.09   0.11    -0.02   0.01  -0.02
     4   1    -0.04   0.15   0.08    -0.02  -0.15   0.06     0.00  -0.01  -0.03
     5   1    -0.08   0.16   0.05    -0.02  -0.12   0.18    -0.02   0.01   0.00
     6   1    -0.01   0.14   0.10     0.00  -0.04   0.08    -0.01   0.04  -0.04
     7   6    -0.05   0.06   0.01     0.00   0.05   0.23    -0.05   0.05   0.03
     8   1    -0.05   0.01  -0.03     0.00   0.10   0.27    -0.06   0.05   0.04
     9   1    -0.01   0.07   0.04     0.00   0.11   0.19    -0.05   0.07   0.01
    10   1    -0.10   0.09   0.00     0.00   0.00   0.30    -0.05   0.04   0.04
    11   6     0.04   0.03   0.04    -0.01  -0.03  -0.02     0.00   0.00  -0.05
    12   8     0.03  -0.03  -0.02    -0.02  -0.03  -0.04     0.00  -0.03  -0.06
    13   7     0.02  -0.03  -0.01     0.05   0.02   0.00    -0.02   0.02  -0.01
    14   1    -0.02  -0.03  -0.02     0.05   0.02   0.01    -0.03   0.03   0.03
    15   1     0.06  -0.04  -0.02     0.08   0.03  -0.01    -0.01   0.06  -0.03
    16  29     0.00  -0.09  -0.07     0.01   0.00  -0.05    -0.02  -0.04  -0.05
    17   1     0.04   0.09   0.05    -0.04  -0.10  -0.02     0.00  -0.12  -0.15
    18   1     0.19   0.20   0.08     0.04   0.03  -0.01    -0.07   0.06  -0.23
    19   1     0.08   0.23   0.14     0.06   0.04   0.12    -0.02   0.06  -0.08
    20   6     0.09   0.20   0.11     0.02   0.00   0.06    -0.03  -0.01  -0.15
    21   6     0.01   0.11   0.06    -0.01  -0.06   0.04     0.01  -0.05  -0.07
    22   1    -0.18   0.16   0.09    -0.02  -0.06   0.19     0.11  -0.09   0.13
    23   6    -0.13   0.13   0.08    -0.05  -0.10   0.13     0.07  -0.14   0.05
    24   1    -0.17   0.05   0.06    -0.07  -0.14   0.12     0.09  -0.17   0.09
    25   8     0.01   0.02  -0.01     0.09   0.07   0.10     0.04   0.28   0.17
    26   6     0.04   0.01   0.00     0.02  -0.01  -0.01     0.00   0.07  -0.04
    27   1     0.07   0.25   0.16    -0.01  -0.05   0.09    -0.02  -0.10  -0.19
    28   7     0.01  -0.05  -0.05    -0.01  -0.04  -0.05     0.01   0.04  -0.03
    29   6     0.01  -0.01  -0.02     0.05   0.02   0.03     0.00   0.13   0.05
    30   8    -0.02  -0.06  -0.05     0.05   0.01   0.00    -0.05   0.05  -0.01
    31   1    -0.01   0.01  -0.02     0.11   0.09   0.12     0.03   0.30   0.21
    32   1    -0.13   0.20   0.10    -0.07  -0.14   0.15     0.07  -0.24   0.03
    33   8    -0.02  -0.05  -0.01    -0.04  -0.01  -0.13     0.00   0.02   0.15
    34   8     0.04  -0.06   0.01    -0.05   0.07  -0.11     0.11  -0.08   0.06
    35  17    -0.04  -0.06  -0.03    -0.04   0.07  -0.08     0.01  -0.11   0.06
    36   1    -0.14  -0.12   0.16     0.08   0.15  -0.22    -0.01  -0.18   0.16
    37   1    -0.03  -0.06  -0.01    -0.06   0.02  -0.12    -0.01  -0.03   0.15
    38   1    -0.02  -0.05  -0.01    -0.06  -0.01  -0.15     0.00   0.03   0.20
    39   1     0.19  -0.05  -0.01    -0.14   0.04  -0.16     0.24  -0.04   0.10
    40   1    -0.07   0.06  -0.01    -0.02  -0.10   0.15    -0.03  -0.01   0.02
    41   1     0.05   0.03   0.05     0.07   0.05   0.05    -0.02   0.05  -0.03
    42   8     0.09   0.08   0.11    -0.03  -0.06  -0.05     0.01   0.01  -0.06
    43   1     0.10   0.12   0.15    -0.02  -0.05  -0.03     0.01   0.04  -0.05
    44   1     0.13  -0.01   0.01     0.03   0.02  -0.04    -0.05   0.13  -0.10
    45   1    -0.04  -0.05  -0.04    -0.03  -0.08  -0.02    -0.01   0.07  -0.04
    46   1     0.04  -0.06  -0.07    -0.03  -0.04  -0.10     0.05   0.03   0.00
                      4                      5                      6
                      A                      A                      A
 Frequencies --     49.5336                56.6385                61.1963
 Red. masses --      3.6813                 4.4531                 3.9638
 Frc consts  --      0.0053                 0.0084                 0.0087
 IR Inten    --      2.3077                 5.3609                 2.6262
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.02    -0.02  -0.01  -0.01     0.00   0.01  -0.01
     2   6     0.00  -0.04   0.04     0.01  -0.03  -0.01    -0.06   0.02   0.04
     3   6     0.07  -0.08  -0.10    -0.06  -0.05   0.06    -0.06   0.02   0.05
     4   1     0.15  -0.17  -0.15    -0.13  -0.01   0.07    -0.05  -0.01   0.02
     5   1     0.09  -0.12  -0.06    -0.04  -0.06   0.06    -0.09   0.02   0.08
     6   1     0.03  -0.01  -0.21    -0.05  -0.11   0.12    -0.04   0.06   0.04
     7   6    -0.11   0.09   0.12     0.11  -0.09  -0.04    -0.08   0.07   0.10
     8   1    -0.17   0.16   0.26     0.16  -0.10  -0.12    -0.08   0.08   0.11
     9   1    -0.17   0.18   0.00     0.14  -0.16   0.03    -0.06   0.13   0.09
    10   1    -0.06   0.02   0.18     0.11  -0.08  -0.06    -0.11   0.06   0.14
    11   6     0.01  -0.02  -0.05    -0.04   0.00   0.00     0.00   0.00  -0.03
    12   8     0.04   0.01   0.02    -0.05   0.03   0.01     0.01  -0.01  -0.03
    13   7    -0.01   0.01   0.01    -0.01   0.02  -0.01     0.00  -0.02  -0.04
    14   1    -0.01   0.01   0.00     0.02   0.03   0.00    -0.02  -0.02  -0.05
    15   1    -0.04   0.01   0.02    -0.01   0.03  -0.01     0.03  -0.02  -0.05
    16  29     0.01   0.01   0.04    -0.03   0.02  -0.04    -0.01  -0.02  -0.05
    17   1     0.05   0.03  -0.02    -0.09   0.05   0.11    -0.04   0.10   0.11
    18   1     0.07   0.09  -0.03    -0.07  -0.11   0.17    -0.09  -0.19   0.19
    19   1     0.02   0.11  -0.01    -0.02  -0.13   0.07    -0.05  -0.23  -0.05
    20   6     0.04   0.09  -0.02    -0.05  -0.08   0.12    -0.04  -0.13   0.06
    21   6     0.02   0.04  -0.02    -0.05   0.01   0.08     0.00   0.02   0.03
    22   1    -0.09   0.07  -0.02     0.03  -0.01  -0.01     0.17  -0.02  -0.16
    23   6    -0.03   0.05  -0.02    -0.01   0.03   0.02     0.09   0.07  -0.09
    24   1    -0.04   0.01   0.00     0.00   0.09  -0.01     0.09   0.20  -0.14
    25   8    -0.04  -0.04  -0.07     0.03  -0.03   0.04     0.02  -0.02   0.01
    26   6     0.01  -0.01  -0.02    -0.03   0.02   0.05     0.00   0.02   0.04
    27   1     0.04   0.11  -0.01    -0.06  -0.06   0.14    -0.03  -0.08   0.05
    28   7     0.01  -0.04  -0.02    -0.05   0.06   0.02    -0.01   0.06   0.03
    29   6    -0.01  -0.01  -0.02     0.00  -0.01   0.00     0.01   0.01   0.01
    30   8     0.00   0.01   0.03     0.00  -0.02  -0.06     0.02   0.01  -0.01
    31   1    -0.05  -0.03  -0.06     0.05  -0.05   0.00     0.03  -0.03   0.00
    32   1    -0.01   0.09  -0.03    -0.02   0.03   0.04     0.06   0.06  -0.05
    33   8    -0.10   0.01  -0.04     0.08   0.03  -0.02     0.21  -0.01  -0.04
    34   8     0.14  -0.11   0.14     0.34  -0.06  -0.03    -0.12  -0.07   0.20
    35  17    -0.03   0.04  -0.01    -0.06   0.04  -0.02     0.00   0.03  -0.03
    36   1     0.00  -0.24   0.27     0.07  -0.19   0.20    -0.16  -0.09   0.23
    37   1    -0.08   0.03  -0.04     0.05   0.03  -0.02     0.17   0.00  -0.04
    38   1    -0.15   0.01  -0.06     0.11   0.02  -0.02     0.27  -0.01  -0.05
    39   1     0.25  -0.06   0.23     0.54  -0.01   0.02    -0.20  -0.05   0.28
    40   1     0.03  -0.13   0.13     0.00   0.04  -0.07    -0.09  -0.04   0.05
    41   1    -0.01   0.04  -0.04    -0.03  -0.04   0.00     0.04   0.05   0.00
    42   8    -0.01  -0.07  -0.15    -0.07  -0.02   0.00     0.01   0.00  -0.05
    43   1    -0.04  -0.08  -0.20    -0.06  -0.05   0.00     0.01   0.02  -0.04
    44   1     0.04  -0.01  -0.01    -0.03   0.00   0.07    -0.02   0.01   0.06
    45   1     0.02  -0.07   0.00    -0.08   0.14   0.00    -0.03   0.14   0.01
    46   1     0.01  -0.04  -0.05    -0.04   0.07   0.08     0.01   0.07   0.10
                      7                      8                      9
                      A                      A                      A
 Frequencies --     68.8276                73.2450                79.0797
 Red. masses --      4.0191                 5.6380                 3.5016
 Frc consts  --      0.0112                 0.0178                 0.0129
 IR Inten    --      0.3623                 8.8312                 4.3713
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.03   0.00     0.01   0.02  -0.03     0.03  -0.02   0.04
     2   6     0.07   0.00   0.00     0.05   0.00  -0.05     0.09  -0.04   0.00
     3   6    -0.02  -0.05   0.11     0.06  -0.02  -0.07     0.19  -0.05  -0.15
     4   1    -0.13   0.00   0.11     0.06  -0.02  -0.07     0.30  -0.07  -0.14
     5   1    -0.01  -0.06   0.12     0.08  -0.03  -0.08     0.24  -0.05  -0.19
     6   1     0.00  -0.11   0.18     0.03  -0.03  -0.08     0.13  -0.01  -0.25
     7   6     0.22  -0.08  -0.02     0.06  -0.02  -0.07    -0.03   0.01  -0.01
     8   1     0.30  -0.10  -0.15     0.06  -0.01  -0.07    -0.09   0.07   0.14
     9   1     0.28  -0.16   0.08     0.05  -0.04  -0.07    -0.14   0.03  -0.14
    10   1     0.19  -0.06  -0.03     0.08  -0.02  -0.08     0.07  -0.04  -0.03
    11   6     0.01   0.02  -0.02     0.02   0.02  -0.02     0.00   0.00   0.07
    12   8     0.01   0.03  -0.02     0.04   0.07   0.04    -0.02   0.02   0.04
    13   7     0.04   0.08   0.01     0.01   0.04   0.00     0.04   0.01   0.04
    14   1     0.04   0.10   0.11     0.01   0.05   0.06     0.04   0.02   0.10
    15   1     0.07   0.19  -0.05     0.01   0.09  -0.02     0.07   0.08   0.01
    16  29     0.00   0.00  -0.06     0.02   0.01   0.00    -0.01  -0.04  -0.05
    17   1    -0.02  -0.02  -0.01     0.03  -0.12  -0.09    -0.02   0.10   0.09
    18   1     0.02   0.01   0.00     0.09   0.17  -0.17    -0.04  -0.16   0.19
    19   1     0.02   0.02   0.04     0.08   0.20   0.09    -0.03  -0.19  -0.05
    20   6     0.00   0.01   0.02     0.05   0.10  -0.03    -0.02  -0.09   0.06
    21   6    -0.02  -0.01   0.00     0.01  -0.04  -0.01     0.01   0.03   0.02
    22   1    -0.04   0.00   0.03    -0.13  -0.01   0.19     0.14   0.00  -0.15
    23   6    -0.04  -0.01   0.02    -0.06  -0.10   0.11     0.06   0.08  -0.08
    24   1    -0.05  -0.03   0.01    -0.06  -0.22   0.17     0.06   0.19  -0.15
    25   8     0.01  -0.03  -0.03     0.02  -0.02  -0.02     0.04   0.06   0.06
    26   6     0.00  -0.01  -0.02     0.02  -0.03  -0.02     0.01   0.02   0.01
    27   1    -0.01   0.00   0.03     0.03   0.02  -0.02     0.00  -0.02   0.06
    28   7    -0.01  -0.01  -0.04     0.02  -0.02  -0.02     0.00   0.01  -0.01
    29   6     0.01  -0.01  -0.02     0.02  -0.03  -0.02     0.01   0.02   0.00
    30   8     0.02   0.00  -0.02     0.01  -0.04  -0.04    -0.01  -0.03  -0.05
    31   1     0.02  -0.03  -0.03     0.01  -0.03  -0.02     0.04   0.05   0.05
    32   1    -0.04  -0.01   0.02    -0.03  -0.10   0.07     0.03   0.08  -0.04
    33   8    -0.20   0.07   0.07     0.25  -0.02   0.07    -0.11   0.03   0.03
    34   8    -0.09  -0.04   0.23    -0.06   0.01   0.07    -0.01   0.03   0.01
    35  17     0.02   0.00  -0.01    -0.26   0.01   0.06    -0.09   0.01  -0.01
    36   1     0.00  -0.02   0.15     0.16   0.14  -0.12     0.11   0.15  -0.10
    37   1    -0.16   0.03   0.07     0.08  -0.04   0.08    -0.10   0.01   0.03
    38   1    -0.24   0.08   0.11     0.34  -0.02   0.09    -0.14   0.04   0.05
    39   1    -0.28  -0.02   0.34    -0.38  -0.02   0.11    -0.20  -0.01  -0.01
    40   1     0.06   0.08  -0.07     0.07   0.02  -0.04     0.16  -0.06   0.09
    41   1     0.01   0.03  -0.02    -0.02   0.01  -0.05     0.00  -0.06   0.04
    42   8    -0.01   0.00  -0.05     0.00  -0.01  -0.07    -0.01   0.01   0.13
    43   1     0.00   0.00  -0.04    -0.02  -0.03  -0.11     0.00  -0.03   0.13
    44   1     0.01  -0.02  -0.02     0.02  -0.03  -0.02     0.03   0.02   0.01
    45   1    -0.02  -0.02  -0.03     0.03  -0.04  -0.02    -0.03   0.04  -0.01
    46   1    -0.03  -0.01  -0.04    -0.01  -0.02  -0.03     0.02   0.01   0.01
                     10                     11                     12
                      A                      A                      A
 Frequencies --     85.1447               104.8967               109.3346
 Red. masses --      4.3289                 3.1097                 2.8377
 Frc consts  --      0.0185                 0.0202                 0.0200
 IR Inten    --      7.7759                 7.8063                19.8637
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.05    -0.01  -0.05  -0.03     0.04  -0.02  -0.01
     2   6     0.06  -0.01   0.04    -0.07  -0.02  -0.01     0.03  -0.01   0.00
     3   6     0.14  -0.03  -0.09    -0.07   0.01   0.00     0.03  -0.01   0.00
     4   1     0.23  -0.07  -0.09    -0.06   0.01   0.00     0.04  -0.02  -0.01
     5   1     0.18  -0.05  -0.11    -0.10   0.03   0.01     0.03  -0.01   0.00
     6   1     0.09   0.00  -0.18    -0.05   0.03   0.01     0.03  -0.01  -0.01
     7   6    -0.03   0.05   0.06    -0.10   0.01   0.01     0.02   0.00   0.01
     8   1    -0.09   0.12   0.20    -0.11   0.02   0.03     0.02   0.01   0.03
     9   1    -0.13   0.08  -0.06    -0.10   0.05   0.00     0.01   0.01   0.00
    10   1     0.06  -0.01   0.06    -0.12   0.01   0.03     0.03  -0.01   0.02
    11   6    -0.03   0.02   0.06    -0.04   0.00   0.03     0.02  -0.01   0.00
    12   8    -0.05   0.02   0.00    -0.04   0.08   0.07     0.00   0.00  -0.03
    13   7     0.03   0.04   0.03     0.01  -0.08  -0.10     0.04  -0.03  -0.03
    14   1     0.04   0.04   0.07     0.04  -0.09  -0.21     0.06  -0.04  -0.12
    15   1     0.06   0.08   0.00     0.02  -0.17  -0.06     0.01  -0.12   0.01
    16  29    -0.03   0.02  -0.06     0.03   0.07  -0.03     0.03   0.09   0.01
    17   1    -0.09  -0.12  -0.08     0.01   0.00   0.01    -0.08   0.01   0.01
    18   1    -0.04   0.12  -0.15     0.04   0.03   0.00    -0.01  -0.10   0.11
    19   1     0.01   0.14   0.12     0.07   0.02   0.06    -0.01  -0.11   0.01
    20   6    -0.05   0.04  -0.01     0.04   0.01   0.03    -0.02  -0.06   0.05
    21   6    -0.08  -0.06   0.00     0.02   0.01   0.02    -0.04  -0.01   0.00
    22   1    -0.18  -0.04   0.19     0.00   0.01   0.05     0.04  -0.03  -0.04
    23   6    -0.13  -0.12   0.12     0.02  -0.01   0.03    -0.05   0.01  -0.03
    24   1    -0.13  -0.22   0.17     0.04  -0.03   0.06    -0.10   0.07  -0.12
    25   8    -0.03  -0.09  -0.08     0.06  -0.02  -0.02     0.03   0.03   0.00
    26   6    -0.07  -0.01  -0.02     0.03   0.01   0.00    -0.01   0.00  -0.05
    27   1    -0.09  -0.07   0.01     0.02  -0.02   0.05    -0.03  -0.02   0.08
    28   7    -0.07   0.05  -0.02     0.02   0.04  -0.02    -0.02  -0.02  -0.07
    29   6    -0.03  -0.03  -0.05     0.05   0.00  -0.03     0.02   0.03  -0.02
    30   8    -0.01   0.01  -0.05     0.05  -0.01  -0.07     0.03   0.05  -0.01
    31   1    -0.01  -0.10  -0.09     0.08  -0.03  -0.04     0.05   0.05   0.02
    32   1    -0.11  -0.14   0.08     0.04  -0.01   0.01    -0.12   0.00   0.06
    33   8     0.12   0.02   0.03    -0.06  -0.01   0.04    -0.02  -0.10  -0.05
    34   8     0.02   0.02   0.06     0.04  -0.12   0.00    -0.08   0.03   0.02
    35  17     0.14  -0.02  -0.02     0.02  -0.05   0.04    -0.05  -0.10   0.05
    36   1    -0.06  -0.04   0.13     0.36   0.11  -0.29    -0.46  -0.29   0.36
    37   1     0.11  -0.02   0.03    -0.01  -0.04   0.03    -0.03  -0.07  -0.05
    38   1     0.18   0.03   0.07    -0.09  -0.01   0.07    -0.02  -0.10  -0.07
    39   1     0.09   0.04   0.10    -0.61  -0.14   0.16     0.51   0.11   0.02
    40   1     0.12  -0.05   0.12    -0.10  -0.06  -0.02     0.02  -0.02   0.00
    41   1     0.00  -0.02   0.06     0.04  -0.07   0.02     0.05  -0.03   0.01
    42   8    -0.03   0.03   0.12    -0.08  -0.03   0.06     0.01  -0.01   0.04
    43   1    -0.02   0.01   0.15    -0.08  -0.10   0.03     0.02  -0.02   0.05
    44   1    -0.10  -0.02   0.00     0.04   0.00   0.01     0.00   0.02  -0.07
    45   1    -0.06   0.09  -0.04     0.01   0.02  -0.01    -0.01  -0.09  -0.04
    46   1    -0.08   0.06   0.03     0.00   0.04  -0.03    -0.06  -0.02  -0.13
                     13                     14                     15
                      A                      A                      A
 Frequencies --    116.9126               132.3467               138.1932
 Red. masses --      2.9986                 4.6423                 6.5508
 Frc consts  --      0.0241                 0.0479                 0.0737
 IR Inten    --     42.6395                23.6662                44.7015
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.06  -0.01    -0.02   0.02   0.01    -0.01   0.04   0.04
     2   6    -0.04  -0.04  -0.01     0.00   0.01   0.00     0.04   0.02   0.03
     3   6    -0.03   0.00  -0.01    -0.01   0.00   0.00     0.04  -0.01   0.00
     4   1    -0.02   0.00   0.00    -0.01   0.00   0.00     0.04   0.00   0.01
     5   1    -0.05   0.01  -0.02     0.00  -0.01   0.00     0.06  -0.02  -0.01
     6   1    -0.02   0.01   0.00    -0.02  -0.01   0.00     0.02  -0.02  -0.01
     7   6    -0.07  -0.03  -0.02     0.00   0.01   0.00     0.05   0.01   0.02
     8   1    -0.08  -0.04  -0.01     0.00  -0.01  -0.01     0.05   0.03   0.03
     9   1    -0.07  -0.01  -0.02     0.01   0.00   0.01     0.02  -0.02   0.00
    10   1    -0.07  -0.02  -0.02    -0.01   0.01   0.00     0.09  -0.01   0.01
    11   6    -0.01  -0.05   0.00    -0.01   0.01   0.00    -0.01   0.02   0.01
    12   8    -0.03  -0.05  -0.04     0.00   0.03   0.04    -0.02  -0.03  -0.04
    13   7     0.00  -0.07  -0.03    -0.02   0.03   0.03    -0.02   0.06   0.07
    14   1     0.02  -0.07  -0.08    -0.05   0.04   0.11    -0.03   0.07   0.12
    15   1    -0.02  -0.12  -0.01     0.00   0.09  -0.01    -0.02   0.12   0.04
    16  29     0.01  -0.01  -0.03    -0.01  -0.02  -0.03     0.01   0.05   0.08
    17   1     0.04  -0.05  -0.03    -0.09   0.03   0.01    -0.03   0.01   0.02
    18   1     0.03   0.06  -0.09     0.07  -0.14   0.19     0.05  -0.08   0.11
    19   1     0.07   0.06   0.04    -0.01  -0.14  -0.01     0.00  -0.08   0.00
    20   6     0.04   0.02  -0.02     0.00  -0.06   0.08     0.01  -0.03   0.05
    21   6     0.04  -0.02   0.00    -0.05  -0.01  -0.03    -0.01  -0.01   0.00
    22   1     0.05  -0.02   0.07    -0.05  -0.01  -0.11     0.00  -0.01  -0.04
    23   6     0.04  -0.05   0.04    -0.12   0.04  -0.08    -0.04   0.01  -0.03
    24   1     0.04  -0.07   0.05    -0.18   0.09  -0.19    -0.08   0.04  -0.08
    25   8     0.04  -0.06  -0.06     0.02   0.02  -0.03     0.02   0.05   0.04
    26   6     0.03   0.01   0.01    -0.01  -0.04  -0.11     0.00  -0.03  -0.04
    27   1     0.03  -0.05  -0.02    -0.01   0.07   0.13     0.01   0.04   0.08
    28   7     0.04   0.06   0.02    -0.03  -0.13  -0.15     0.00  -0.06  -0.05
    29   6     0.05   0.00  -0.01     0.02   0.04   0.00     0.00  -0.01  -0.01
    30   8     0.07   0.03   0.01     0.07   0.13   0.11    -0.02  -0.04  -0.04
    31   1     0.05  -0.07  -0.07     0.05   0.10   0.06     0.02   0.06   0.05
    32   1     0.04  -0.07   0.04    -0.18   0.08   0.02    -0.08   0.03   0.02
    33   8    -0.05   0.12   0.14     0.06  -0.15   0.19     0.08   0.26   0.04
    34   8    -0.08  -0.01  -0.03     0.01  -0.08  -0.07    -0.11  -0.36  -0.16
    35  17    -0.04   0.11   0.00     0.05   0.12   0.06     0.00  -0.06  -0.12
    36   1    -0.46  -0.24   0.29     0.11  -0.02  -0.17    -0.18  -0.40  -0.10
    37   1    -0.01   0.02   0.13    -0.05  -0.25   0.19     0.00   0.20   0.04
    38   1    -0.07   0.14   0.23     0.13  -0.14   0.28     0.14   0.27   0.11
    39   1     0.49   0.03  -0.12    -0.05  -0.11  -0.13    -0.17  -0.33  -0.06
    40   1    -0.05  -0.05  -0.02     0.00   0.02   0.01     0.06   0.04   0.04
    41   1     0.01  -0.06   0.00    -0.04   0.02  -0.01    -0.04   0.05   0.01
    42   8     0.00  -0.02   0.06    -0.02   0.00  -0.04     0.01   0.04   0.02
    43   1     0.01  -0.03   0.09    -0.03  -0.01  -0.06     0.02   0.07   0.04
    44   1     0.00   0.00   0.03     0.06   0.00  -0.17     0.03  -0.01  -0.05
    45   1     0.04   0.14  -0.02    -0.03  -0.25  -0.09     0.02  -0.15  -0.01
    46   1     0.06   0.07   0.10    -0.04  -0.15  -0.25    -0.04  -0.06  -0.12
                     16                     17                     18
                      A                      A                      A
 Frequencies --    148.6426               162.7567               171.5720
 Red. masses --      5.3911                 4.7333                 5.2302
 Frc consts  --      0.0702                 0.0739                 0.0907
 IR Inten    --     10.2832                 6.8653                22.6241
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.07  -0.01     0.04  -0.04   0.00     0.08   0.00  -0.06
     2   6    -0.06  -0.03  -0.02     0.02  -0.03   0.00     0.04   0.00  -0.01
     3   6    -0.06   0.02   0.02     0.04   0.02   0.01     0.02  -0.03   0.01
     4   1    -0.06   0.02   0.02     0.07   0.02   0.02     0.01  -0.04  -0.01
     5   1    -0.10   0.05   0.02     0.00   0.05   0.01     0.02  -0.04   0.03
     6   1    -0.03   0.03   0.04     0.07   0.06   0.02     0.03  -0.02   0.01
     7   6    -0.09  -0.02  -0.02     0.00  -0.02   0.00     0.07   0.05   0.07
     8   1    -0.10  -0.06  -0.03     0.00  -0.06  -0.02     0.09   0.06   0.04
     9   1    -0.07   0.00  -0.01     0.03  -0.01   0.01     0.12   0.11   0.09
    10   1    -0.13   0.00  -0.03    -0.04   0.00  -0.01     0.02   0.03   0.14
    11   6     0.03  -0.04   0.03     0.07  -0.08  -0.04     0.05   0.04  -0.02
    12   8     0.06   0.01   0.11     0.03  -0.18  -0.15     0.05   0.12   0.02
    13   7     0.01  -0.09  -0.03     0.03  -0.05   0.01     0.08  -0.05  -0.12
    14   1     0.04  -0.10  -0.11     0.04  -0.05  -0.02     0.07  -0.06  -0.20
    15   1    -0.02  -0.17   0.01     0.03  -0.07   0.02     0.08  -0.14  -0.08
    16  29     0.03   0.00   0.03     0.01   0.01  -0.01     0.02   0.04  -0.01
    17   1    -0.08   0.00   0.00    -0.10   0.02   0.02     0.06   0.01   0.03
    18   1     0.05  -0.11   0.14    -0.14   0.01   0.00    -0.12   0.07  -0.10
    19   1    -0.01  -0.11   0.00    -0.06  -0.02   0.03    -0.12   0.07  -0.07
    20   6     0.00  -0.05   0.06    -0.09  -0.02   0.02    -0.07   0.05  -0.08
    21   6    -0.04  -0.02  -0.01    -0.07   0.02   0.03    -0.01   0.02   0.02
    22   1    -0.03  -0.03  -0.04    -0.06   0.02   0.05    -0.08   0.04  -0.02
    23   6    -0.10   0.00  -0.03    -0.02   0.00   0.04     0.03   0.03   0.00
    24   1    -0.16   0.04  -0.12     0.01  -0.02   0.10     0.08  -0.02   0.09
    25   8     0.00   0.05   0.00    -0.07  -0.05  -0.10    -0.09  -0.02   0.06
    26   6    -0.01  -0.03  -0.08    -0.05   0.07   0.02    -0.05   0.00   0.10
    27   1    -0.01   0.05   0.11    -0.10  -0.07   0.01    -0.03   0.02  -0.15
    28   7    -0.01  -0.08  -0.09    -0.05   0.08   0.02    -0.03   0.01   0.12
    29   6     0.00   0.01  -0.01    -0.02   0.09   0.03    -0.07  -0.02   0.08
    30   8     0.00   0.03   0.04     0.04   0.21   0.16    -0.07  -0.02   0.07
    31   1     0.00   0.09   0.05    -0.05  -0.03  -0.08    -0.11  -0.04   0.05
    32   1    -0.16   0.02   0.05     0.01  -0.02  -0.01     0.11   0.05  -0.10
    33   8     0.05   0.20   0.12    -0.03   0.03  -0.02    -0.02  -0.20   0.19
    34   8     0.07   0.24   0.12     0.09  -0.07  -0.01    -0.02  -0.05  -0.06
    35  17    -0.01  -0.07  -0.15    -0.07  -0.03   0.00    -0.02   0.00  -0.18
    36   1     0.20   0.28   0.01     0.40   0.16  -0.28    -0.12  -0.05   0.02
    37   1     0.01  -0.01   0.11    -0.01   0.03  -0.02     0.01  -0.37   0.18
    38   1     0.09   0.25   0.34     0.00   0.03  -0.02    -0.07  -0.16   0.35
    39   1     0.02   0.22   0.08    -0.50  -0.10   0.12     0.07  -0.06  -0.11
    40   1    -0.09  -0.05  -0.04     0.01  -0.04   0.00     0.02  -0.04  -0.01
    41   1     0.03  -0.06   0.00     0.04  -0.01  -0.01     0.12  -0.01  -0.02
    42   8     0.02  -0.06  -0.02     0.14   0.02   0.04     0.01   0.01   0.02
    43   1    -0.01  -0.09  -0.07     0.17   0.10   0.12     0.01  -0.05  -0.01
    44   1     0.03  -0.01  -0.11    -0.07   0.08   0.01    -0.07  -0.01   0.11
    45   1     0.00  -0.15  -0.06    -0.06   0.11   0.01    -0.05   0.06   0.10
    46   1    -0.05  -0.08  -0.15    -0.03   0.08   0.04    -0.01   0.01   0.16
                     19                     20                     21
                      A                      A                      A
 Frequencies --    178.5779               185.3969               192.6677
 Red. masses --      7.2706                 5.3444                 4.6068
 Frc consts  --      0.1366                 0.1082                 0.1008
 IR Inten    --     14.4105                40.2103                16.0223
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.05  -0.02     0.06  -0.02  -0.01    -0.05   0.04   0.08
     2   6    -0.01   0.02  -0.01     0.02   0.00   0.00    -0.01   0.04   0.03
     3   6    -0.03  -0.06  -0.03     0.01  -0.01   0.02     0.01   0.05   0.01
     4   1    -0.05  -0.06  -0.04    -0.01  -0.01   0.01     0.02   0.05   0.01
     5   1     0.03  -0.10  -0.03     0.01  -0.02   0.03     0.02   0.05  -0.01
     6   1    -0.06  -0.09  -0.05     0.01  -0.02   0.02    -0.01   0.04  -0.01
     7   6     0.03   0.03   0.03     0.04   0.02   0.03    -0.02  -0.02  -0.05
     8   1     0.04   0.13   0.09     0.06  -0.03  -0.04    -0.04  -0.02  -0.02
     9   1    -0.04   0.00  -0.03     0.11   0.06   0.08    -0.08  -0.08  -0.07
    10   1     0.13  -0.04   0.05    -0.05   0.05   0.06     0.04   0.00  -0.12
    11   6    -0.11   0.08   0.01     0.09   0.03   0.06    -0.03   0.00   0.04
    12   8    -0.11   0.13   0.01     0.16   0.18   0.26    -0.01  -0.02   0.08
    13   7    -0.02   0.09  -0.07     0.03  -0.08  -0.03    -0.05   0.06   0.12
    14   1    -0.02   0.10   0.02     0.01  -0.09  -0.08    -0.09   0.07   0.22
    15   1     0.03   0.16  -0.11     0.05  -0.12  -0.02    -0.04   0.15   0.08
    16  29    -0.02  -0.02  -0.07     0.00  -0.07  -0.04    -0.03   0.00   0.03
    17   1     0.17  -0.01   0.03    -0.12   0.00   0.00    -0.06   0.01   0.00
    18   1     0.14   0.01   0.00    -0.12  -0.03   0.03     0.03  -0.02   0.06
    19   1     0.02   0.04  -0.06    -0.05  -0.05   0.02     0.14  -0.05   0.12
    20   6     0.10   0.04  -0.03    -0.08  -0.04   0.03     0.06  -0.05   0.09
    21   6     0.11  -0.01   0.02    -0.07   0.01   0.01     0.05   0.02   0.04
    22   1     0.07   0.01  -0.05     0.06  -0.03   0.08     0.40  -0.08   0.18
    23   6     0.12   0.01  -0.02    -0.04  -0.03   0.05     0.16  -0.06   0.13
    24   1     0.14   0.00   0.01    -0.06   0.02   0.01     0.12   0.07   0.02
    25   8    -0.04  -0.10  -0.04    -0.06   0.01  -0.08    -0.01   0.01  -0.17
    26   6     0.07  -0.06   0.05    -0.04   0.07   0.00     0.07   0.11  -0.02
    27   1     0.14   0.12  -0.06    -0.09  -0.07   0.02     0.01  -0.11   0.13
    28   7     0.04  -0.11   0.00    -0.02   0.08   0.01     0.04   0.08  -0.05
    29   6     0.05  -0.01   0.13    -0.04   0.06  -0.02     0.04   0.08  -0.06
    30   8     0.11   0.14   0.35    -0.03   0.08   0.01     0.03   0.06  -0.04
    31   1    -0.05  -0.04   0.05    -0.07   0.00  -0.09    -0.04  -0.04  -0.22
    32   1     0.16   0.04  -0.07    -0.09  -0.09   0.11     0.04  -0.24   0.24
    33   8     0.05   0.10  -0.08    -0.02   0.12  -0.08    -0.03  -0.16   0.05
    34   8     0.00   0.02   0.00    -0.07  -0.08  -0.10    -0.02   0.00   0.00
    35  17    -0.04  -0.14  -0.02     0.00  -0.03   0.07    -0.01  -0.06  -0.12
    36   1     0.10  -0.04  -0.07    -0.24   0.08   0.02    -0.03   0.01   0.01
    37   1     0.00   0.13  -0.08     0.05   0.18  -0.09    -0.05  -0.14   0.05
    38   1    -0.04   0.10  -0.09    -0.03   0.11  -0.14     0.05  -0.18   0.01
    39   1     0.35  -0.01  -0.20     0.17  -0.18  -0.44     0.08  -0.02  -0.08
    40   1     0.01   0.03   0.01     0.00  -0.02  -0.01     0.03   0.09   0.04
    41   1    -0.04   0.01   0.00     0.07  -0.01  -0.01    -0.09   0.04   0.05
    42   8    -0.15   0.06   0.06     0.04  -0.06  -0.09    -0.04  -0.04  -0.08
    43   1    -0.14  -0.01   0.06    -0.03  -0.14  -0.23    -0.05   0.00  -0.10
    44   1     0.12  -0.03   0.01    -0.07   0.07   0.00     0.09   0.11  -0.02
    45   1    -0.01  -0.14   0.03    -0.05   0.20  -0.03     0.01   0.11  -0.05
    46   1     0.03  -0.12  -0.05     0.04   0.08   0.11     0.10   0.07  -0.03
                     22                     23                     24
                      A                      A                      A
 Frequencies --    209.5674               218.8770               222.4405
 Red. masses --      2.9603                 3.0366                 1.1398
 Frc consts  --      0.0766                 0.0857                 0.0332
 IR Inten    --      3.1656                 4.9263                 3.0785
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01  -0.09     0.08   0.00   0.07    -0.01   0.01  -0.01
     2   6    -0.01  -0.04  -0.03     0.04   0.07   0.02    -0.01   0.00   0.00
     3   6    -0.03  -0.10  -0.03     0.06   0.17   0.05    -0.04  -0.04   0.03
     4   1    -0.06  -0.08  -0.03     0.09   0.10   0.01    -0.08  -0.07  -0.02
     5   1     0.01  -0.12  -0.04    -0.05   0.21   0.12    -0.07  -0.06   0.10
     6   1    -0.05  -0.13  -0.03     0.14   0.26   0.07    -0.01   0.00   0.04
     7   6     0.04   0.02   0.06    -0.01   0.02  -0.07     0.01  -0.02  -0.01
     8   1     0.07   0.02   0.00    -0.07   0.14   0.10    -0.07   0.36   0.38
     9   1     0.12   0.09   0.11    -0.21  -0.08  -0.22    -0.40  -0.17  -0.36
    10   1    -0.05   0.01   0.15     0.22  -0.05  -0.16     0.51  -0.27  -0.07
    11   6     0.00   0.03  -0.05    -0.01  -0.03   0.00     0.01   0.01   0.00
    12   8    -0.01   0.03  -0.06    -0.05  -0.01  -0.07     0.02   0.00   0.01
    13   7    -0.01  -0.01  -0.08     0.11  -0.02  -0.02    -0.01  -0.01  -0.02
    14   1     0.00  -0.01  -0.12     0.11  -0.02  -0.06    -0.01  -0.01  -0.05
    15   1    -0.04  -0.05  -0.06     0.14  -0.06  -0.01    -0.02  -0.04   0.00
    16  29     0.00  -0.01   0.02     0.02   0.01  -0.02     0.00   0.00   0.00
    17   1    -0.04  -0.03   0.00     0.01  -0.02   0.01    -0.01   0.00   0.00
    18   1     0.14  -0.19   0.29     0.08  -0.15   0.22    -0.01   0.01  -0.02
    19   1    -0.09  -0.16  -0.10    -0.19  -0.11  -0.18     0.01   0.00   0.01
    20   6     0.04  -0.04   0.08     0.00   0.00   0.01    -0.01   0.00   0.00
    21   6     0.02  -0.01   0.03     0.01  -0.01   0.02    -0.01   0.00   0.00
    22   1     0.36  -0.11   0.14     0.13  -0.05   0.06    -0.01   0.00   0.00
    23   6     0.06  -0.06   0.09     0.01  -0.03   0.04    -0.01   0.00   0.00
    24   1    -0.04   0.09  -0.11    -0.04   0.03  -0.05     0.00   0.00   0.00
    25   8    -0.12   0.07  -0.10    -0.09   0.03  -0.02     0.01   0.00   0.00
    26   6     0.04   0.02  -0.02     0.00  -0.01   0.02     0.00   0.00   0.00
    27   1     0.10   0.21   0.08     0.09   0.26  -0.04    -0.01  -0.02   0.00
    28   7     0.04  -0.04  -0.02     0.01  -0.04   0.02     0.00   0.01   0.00
    29   6    -0.05   0.01  -0.03    -0.05  -0.01   0.02     0.00   0.00   0.00
    30   8    -0.10  -0.06  -0.01    -0.07  -0.04   0.04     0.00   0.00  -0.01
    31   1    -0.22   0.04  -0.11    -0.16   0.02  -0.01     0.01   0.00   0.00
    32   1    -0.12  -0.21   0.30    -0.08  -0.08   0.14     0.00   0.00  -0.01
    33   8     0.01   0.02   0.00     0.02   0.03   0.00     0.00  -0.01   0.00
    34   8     0.02   0.02   0.01     0.01  -0.01  -0.01     0.00   0.00   0.00
    35  17     0.01   0.03   0.03     0.00   0.02   0.03     0.00   0.00   0.00
    36   1     0.04   0.00  -0.01    -0.04  -0.04   0.03     0.00   0.02   0.00
    37   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.00  -0.02   0.00
    38   1    -0.06   0.03   0.04    -0.13   0.05   0.04    -0.07   0.00   0.02
    39   1    -0.05   0.03   0.07    -0.04   0.01   0.07    -0.01  -0.01  -0.02
    40   1    -0.02  -0.07  -0.03     0.03   0.09  -0.01    -0.01   0.02  -0.01
    41   1     0.00  -0.01  -0.08     0.13  -0.01   0.11    -0.01   0.01  -0.01
    42   8     0.04   0.10   0.08    -0.12  -0.15  -0.07     0.04   0.04   0.00
    43   1     0.04   0.08   0.08    -0.07  -0.15   0.02     0.03   0.06  -0.01
    44   1     0.08   0.03  -0.04     0.02  -0.01   0.01    -0.01   0.00   0.00
    45   1     0.04  -0.11   0.01     0.01  -0.08   0.04     0.00   0.02   0.00
    46   1     0.05  -0.06  -0.08     0.00  -0.05  -0.01     0.01   0.01   0.01
                     25                     26                     27
                      A                      A                      A
 Frequencies --    237.2348               243.6387               255.4158
 Red. masses --      1.3032                 1.1772                 1.2305
 Frc consts  --      0.0432                 0.0412                 0.0473
 IR Inten    --    158.8463                89.2514                92.3142
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.00  -0.01    -0.01   0.00   0.00     0.01  -0.01   0.00
     2   6     0.01   0.00   0.00    -0.01  -0.01   0.00     0.00  -0.01   0.00
     3   6     0.01   0.02   0.00    -0.01  -0.01   0.00     0.00   0.01   0.01
     4   1     0.01   0.00   0.00    -0.01   0.00   0.00     0.01   0.00   0.00
     5   1    -0.01   0.02   0.02     0.00  -0.01  -0.01    -0.01   0.01   0.01
     6   1     0.02   0.03   0.01    -0.01  -0.02   0.00     0.02   0.02   0.01
     7   6     0.01   0.01   0.00    -0.01  -0.01   0.00     0.00  -0.01   0.00
     8   1     0.01   0.02   0.01    -0.02  -0.02  -0.01    -0.01   0.00   0.01
     9   1     0.00   0.01  -0.01    -0.01  -0.02   0.00    -0.01  -0.01  -0.01
    10   1     0.01   0.00   0.00    -0.02  -0.01  -0.01     0.00  -0.01  -0.01
    11   6     0.00   0.00  -0.01     0.00  -0.01   0.00     0.01  -0.01   0.00
    12   8    -0.01   0.00  -0.03     0.01  -0.01   0.01     0.01  -0.01  -0.01
    13   7     0.02  -0.01  -0.02    -0.01   0.01   0.02     0.00  -0.01   0.00
    14   1     0.03  -0.01  -0.04    -0.01   0.01   0.04     0.01  -0.01   0.00
    15   1     0.02  -0.03  -0.01    -0.02   0.02   0.01     0.00  -0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.01  -0.01    -0.01   0.01  -0.01
    17   1    -0.03   0.03   0.03     0.03  -0.01   0.00     0.01   0.00  -0.01
    18   1    -0.09   0.09  -0.12     0.10  -0.23   0.32    -0.03   0.12  -0.14
    19   1     0.21   0.03   0.21    -0.35  -0.17  -0.34     0.01   0.13   0.05
    20   6     0.01  -0.05   0.06    -0.03   0.02  -0.04    -0.02   0.06  -0.04
    21   6     0.00   0.01   0.02     0.00   0.00   0.01    -0.01   0.01   0.00
    22   1    -0.22   0.08  -0.01    -0.16   0.06   0.06     0.47  -0.13  -0.01
    23   6     0.03   0.01   0.00    -0.01  -0.01   0.04     0.03   0.01  -0.01
    24   1     0.14  -0.12   0.21     0.03  -0.12   0.15    -0.11   0.29  -0.33
    25   8    -0.03   0.03  -0.02     0.03  -0.01   0.00     0.02  -0.04   0.04
    26   6     0.01   0.02  -0.01     0.00   0.00   0.01    -0.02  -0.01   0.02
    27   1    -0.09  -0.30   0.11     0.13   0.44  -0.13    -0.03  -0.02  -0.05
    28   7     0.00  -0.03  -0.02    -0.01   0.02   0.00    -0.03  -0.02   0.00
    29   6    -0.02   0.01  -0.01     0.02   0.00  -0.01    -0.01  -0.02   0.01
    30   8    -0.04  -0.02  -0.02     0.02   0.00  -0.03     0.00   0.00  -0.01
    31   1    -0.06   0.01  -0.03     0.03  -0.01  -0.01     0.05  -0.04   0.02
    32   1     0.20   0.08  -0.21     0.07   0.02  -0.07    -0.24  -0.14   0.32
    33   8     0.01   0.01   0.00    -0.01  -0.01   0.00    -0.01   0.01   0.00
    34   8    -0.04  -0.01   0.06    -0.03  -0.01   0.04    -0.02  -0.02   0.04
    35  17     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.37  -0.03  -0.26     0.24   0.01  -0.17     0.27   0.05  -0.19
    37   1    -0.01  -0.03   0.00     0.00   0.00   0.00    -0.01  -0.02   0.00
    38   1    -0.03   0.02   0.04     0.11  -0.02  -0.02     0.19   0.00   0.02
    39   1     0.41  -0.09  -0.31     0.26  -0.08  -0.25     0.22  -0.10  -0.26
    40   1     0.00   0.00  -0.01     0.00  -0.01   0.01     0.00  -0.01   0.00
    41   1     0.03  -0.01   0.00    -0.02   0.00   0.00     0.01   0.00   0.00
    42   8    -0.01  -0.01   0.00     0.02   0.01   0.00     0.02   0.00   0.00
    43   1     0.00  -0.01   0.02     0.01   0.02  -0.01     0.01   0.00   0.00
    44   1     0.04   0.02  -0.02     0.00   0.00   0.02    -0.01  -0.01   0.02
    45   1     0.00  -0.09   0.01    -0.02   0.02   0.00    -0.04  -0.06   0.02
    46   1    -0.01  -0.04  -0.08    -0.02   0.02   0.00    -0.06  -0.02  -0.04
                     28                     29                     30
                      A                      A                      A
 Frequencies --    259.9037               278.6002               287.4098
 Red. masses --      1.1431                 3.1005                 3.4618
 Frc consts  --      0.0455                 0.1418                 0.1685
 IR Inten    --    167.4815               110.8855                 1.9179
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.02  -0.02    -0.04  -0.01   0.00
     2   6     0.00   0.00   0.00    -0.01   0.02  -0.02    -0.04  -0.04   0.01
     3   6     0.00   0.00   0.00    -0.03  -0.01  -0.02    -0.05  -0.05   0.01
     4   1    -0.01  -0.01  -0.01    -0.06   0.03   0.00    -0.08   0.06   0.09
     5   1    -0.01   0.00   0.01     0.02  -0.02  -0.05     0.05  -0.04  -0.10
     6   1     0.00   0.01   0.00    -0.06  -0.07  -0.01    -0.11  -0.17   0.04
     7   6     0.00   0.00   0.00     0.00   0.03  -0.01    -0.11  -0.06  -0.04
     8   1    -0.01   0.03   0.03     0.01   0.06   0.01    -0.15  -0.12  -0.04
     9   1    -0.04  -0.01  -0.03     0.00   0.04  -0.02    -0.12  -0.06  -0.04
    10   1     0.04  -0.02   0.00     0.01   0.02   0.01    -0.14   0.00  -0.09
    11   6     0.00   0.00   0.00    -0.05   0.02  -0.02    -0.02  -0.01   0.01
    12   8     0.00   0.01   0.00    -0.07   0.01  -0.05     0.00  -0.01   0.04
    13   7     0.00   0.00  -0.01     0.01   0.05  -0.02    -0.01   0.12   0.05
    14   1    -0.02   0.00   0.03    -0.01   0.06   0.06     0.00   0.14   0.28
    15   1     0.01   0.02  -0.02     0.02   0.12  -0.06     0.01   0.34  -0.05
    16  29     0.01   0.00  -0.01     0.10  -0.04   0.03     0.13   0.00  -0.04
    17   1     0.00   0.01   0.01    -0.05  -0.05  -0.05    -0.03   0.06   0.06
    18   1    -0.02   0.01  -0.01     0.05  -0.03  -0.01    -0.30   0.07  -0.10
    19   1     0.02   0.00   0.02     0.08  -0.03   0.05    -0.13   0.02  -0.02
    20   6     0.00  -0.01   0.01     0.02  -0.04   0.02    -0.14   0.00  -0.05
    21   6     0.01   0.00   0.01    -0.03  -0.05  -0.05    -0.03   0.06   0.06
    22   1    -0.05   0.02   0.00    -0.07  -0.05  -0.06     0.06   0.04   0.08
    23   6     0.02   0.00   0.01    -0.16  -0.02  -0.05     0.04   0.04   0.06
    24   1     0.05  -0.03   0.06    -0.26   0.02  -0.20     0.05   0.06   0.08
    25   8    -0.02   0.01  -0.01     0.00   0.05  -0.01    -0.04  -0.01  -0.01
    26   6     0.00   0.00   0.01    -0.01  -0.01  -0.03    -0.01   0.03   0.05
    27   1    -0.01  -0.04   0.00    -0.03  -0.05   0.08    -0.11  -0.15  -0.15
    28   7     0.00  -0.01   0.00     0.07   0.12   0.09    -0.03  -0.10  -0.01
    29   6    -0.01   0.00   0.01     0.01   0.01  -0.02    -0.03   0.01   0.02
    30   8    -0.01  -0.01   0.01     0.00   0.01   0.01    -0.03   0.00  -0.03
    31   1    -0.04   0.00  -0.01    -0.01   0.07   0.02    -0.07  -0.04  -0.05
    32   1     0.06   0.02  -0.05    -0.27   0.04   0.10     0.04  -0.02   0.05
    33   8    -0.08   0.01   0.00    -0.03  -0.04   0.00     0.03   0.00   0.00
    34   8     0.01   0.01  -0.02     0.00  -0.02   0.05    -0.01   0.00  -0.02
    35  17     0.00   0.00   0.01    -0.01  -0.01  -0.02     0.00   0.00   0.00
    36   1    -0.08  -0.05   0.06     0.08   0.26  -0.05    -0.11  -0.09   0.07
    37   1     0.02  -0.03  -0.01     0.06   0.09   0.01    -0.15   0.08   0.02
    38   1     0.96  -0.07  -0.04     0.13  -0.09  -0.15    -0.23   0.01  -0.04
    39   1    -0.05   0.05   0.11     0.11  -0.18  -0.38     0.01   0.05   0.09
    40   1     0.00   0.00   0.00    -0.01   0.03  -0.02    -0.04  -0.04   0.02
    41   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.07   0.00  -0.02
    42   8    -0.01   0.00   0.00    -0.09   0.00   0.04     0.00   0.02   0.02
    43   1     0.00  -0.01   0.00    -0.06  -0.04   0.08    -0.01   0.00  -0.01
    44   1     0.02   0.01   0.00    -0.14  -0.02   0.00     0.07   0.05   0.02
    45   1     0.00  -0.06   0.02     0.14   0.31  -0.01    -0.07  -0.26   0.07
    46   1    -0.05  -0.01  -0.06     0.12   0.14   0.29    -0.06  -0.12  -0.18
                     31                     32                     33
                      A                      A                      A
 Frequencies --    299.2835               304.7618               343.0754
 Red. masses --      1.8220                 1.7000                 2.5384
 Frc consts  --      0.0962                 0.0930                 0.1760
 IR Inten    --     43.4543                23.8359                12.7611
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.05  -0.03     0.00  -0.01  -0.05    -0.08   0.07   0.12
     2   6    -0.01  -0.08   0.01     0.01  -0.01  -0.04    -0.05   0.06   0.10
     3   6     0.02   0.02   0.03     0.01   0.04  -0.01     0.03  -0.02  -0.07
     4   1     0.13  -0.29  -0.19     0.10  -0.34  -0.30     0.18  -0.21  -0.18
     5   1    -0.31   0.05   0.35    -0.34   0.03   0.39     0.01  -0.08   0.07
     6   1     0.26   0.42  -0.01     0.26   0.49  -0.08     0.01   0.19  -0.25
     7   6    -0.06  -0.09  -0.01     0.06   0.02   0.02     0.06  -0.07   0.01
     8   1    -0.08  -0.16  -0.04     0.09   0.04  -0.01     0.13  -0.12  -0.13
     9   1    -0.04  -0.08   0.01     0.10   0.04   0.05     0.11  -0.21   0.15
    10   1    -0.12  -0.04  -0.04     0.02   0.00   0.08     0.05  -0.01  -0.06
    11   6     0.00  -0.02  -0.02    -0.03   0.01  -0.02    -0.06   0.04   0.06
    12   8     0.03   0.01   0.04    -0.03   0.03  -0.01    -0.05  -0.08   0.05
    13   7     0.00   0.06   0.03    -0.01   0.01  -0.02    -0.06  -0.07  -0.05
    14   1     0.02   0.07   0.19     0.00   0.01  -0.02    -0.08  -0.10  -0.32
    15   1     0.00   0.21  -0.04    -0.04   0.01  -0.02    -0.01  -0.34   0.06
    16  29     0.00   0.04  -0.03     0.01  -0.04   0.04     0.05   0.01  -0.03
    17   1     0.02  -0.03  -0.01    -0.02   0.03   0.01     0.01  -0.01   0.00
    18   1     0.13  -0.01   0.01    -0.15   0.01  -0.01     0.02   0.00  -0.01
    19   1     0.09   0.01   0.06    -0.10  -0.02  -0.06     0.02   0.01   0.02
    20   6     0.07  -0.01   0.03    -0.08   0.00  -0.03     0.01   0.00   0.00
    21   6     0.02  -0.04  -0.02    -0.02   0.04   0.02     0.00  -0.01   0.00
    22   1    -0.03  -0.03  -0.05     0.01   0.04   0.06    -0.01  -0.01  -0.02
    23   6    -0.01  -0.02  -0.03     0.00   0.02   0.04    -0.01   0.00  -0.01
    24   1    -0.02  -0.02  -0.04     0.01   0.01   0.05    -0.02   0.00  -0.03
    25   8    -0.05   0.03   0.01     0.05  -0.02  -0.01    -0.03   0.02   0.00
    26   6     0.00  -0.03   0.00     0.00   0.04   0.00     0.00  -0.01   0.01
    27   1     0.04   0.02   0.08    -0.04  -0.03  -0.09     0.00  -0.01   0.01
    28   7     0.02   0.02   0.03    -0.01  -0.02  -0.03     0.01   0.01   0.02
    29   6    -0.02  -0.02   0.01     0.03   0.03  -0.02    -0.01  -0.01   0.01
    30   8    -0.03  -0.03   0.04     0.03   0.03  -0.04    -0.02  -0.01   0.01
    31   1    -0.08   0.04   0.04     0.09  -0.04  -0.04    -0.06   0.01   0.01
    32   1    -0.01   0.01  -0.03     0.00   0.00   0.03    -0.02   0.01   0.00
    33   8     0.00  -0.01   0.02     0.00   0.00  -0.01     0.00   0.01  -0.03
    34   8     0.00  -0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    36   1    -0.03   0.04   0.01    -0.02  -0.02   0.02     0.02   0.01  -0.01
    37   1     0.01   0.18   0.03    -0.03  -0.09  -0.02     0.03  -0.27  -0.05
    38   1    -0.01  -0.06  -0.19    -0.02   0.03   0.10     0.00   0.08   0.28
    39   1     0.03  -0.04  -0.08    -0.01   0.03   0.05     0.00   0.00   0.00
    40   1    -0.03  -0.12   0.01    -0.01  -0.03  -0.05     0.03   0.13   0.14
    41   1    -0.05  -0.03  -0.06    -0.02  -0.04  -0.05     0.00   0.07   0.17
    42   8     0.05   0.03   0.00    -0.05   0.01   0.03     0.01   0.09  -0.09
    43   1     0.02   0.05  -0.05    -0.03  -0.01   0.05    -0.03   0.21  -0.11
    44   1    -0.04  -0.04   0.01     0.04   0.04  -0.01    -0.02  -0.01   0.02
    45   1     0.03   0.10  -0.01    -0.02  -0.09   0.01     0.01   0.00   0.03
    46   1     0.03   0.03   0.10    -0.01  -0.03  -0.09    -0.03   0.01   0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --    360.9313               363.5523               371.9922
 Red. masses --      2.0316                 2.1875                 1.2302
 Frc consts  --      0.1559                 0.1703                 0.1003
 IR Inten    --     95.9704                72.1637                71.8213
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.01   0.03     0.00   0.00  -0.01     0.00   0.00   0.00
     2   6    -0.02   0.07  -0.07     0.00   0.00  -0.03     0.00   0.01  -0.02
     3   6    -0.07  -0.02  -0.08    -0.03  -0.01   0.00    -0.02   0.00  -0.01
     4   1    -0.10  -0.14  -0.20    -0.06  -0.04  -0.04    -0.03  -0.01  -0.03
     5   1    -0.09  -0.09   0.08    -0.05  -0.03   0.05    -0.02  -0.01   0.01
     6   1    -0.05   0.08  -0.13     0.00   0.01   0.01    -0.01   0.01  -0.01
     7   6     0.10   0.11   0.01     0.00   0.03  -0.01     0.01   0.02   0.00
     8   1     0.16   0.21  -0.01    -0.01   0.04   0.00     0.02   0.04   0.00
     9   1     0.12   0.13   0.03     0.01   0.06  -0.02     0.02   0.04   0.00
    10   1     0.12   0.03   0.12    -0.01   0.02   0.02     0.01   0.01   0.03
    11   6     0.02  -0.04   0.06     0.01  -0.01   0.01     0.00  -0.02   0.00
    12   8     0.01  -0.08   0.04     0.01   0.01   0.02     0.00  -0.03  -0.01
    13   7    -0.04  -0.04   0.03     0.00   0.03   0.03    -0.01   0.01   0.01
    14   1    -0.09  -0.04   0.07     0.02   0.04   0.07     0.01   0.01   0.01
    15   1    -0.04  -0.03   0.03    -0.02   0.08   0.01    -0.01   0.03   0.01
    16  29     0.02   0.02  -0.03     0.03  -0.02   0.00     0.01   0.01   0.00
    17   1    -0.01   0.00   0.01    -0.06  -0.03  -0.08    -0.01   0.00  -0.01
    18   1     0.02   0.01   0.01     0.33  -0.03   0.12     0.07   0.00   0.03
    19   1     0.00   0.02   0.02     0.08   0.05   0.06     0.01   0.02   0.01
    20   6     0.00   0.01   0.01     0.10   0.06   0.08     0.02   0.02   0.02
    21   6    -0.01   0.00   0.00    -0.04  -0.02  -0.06     0.00   0.00   0.00
    22   1     0.03  -0.01  -0.01     0.06  -0.07  -0.08     0.00   0.00  -0.01
    23   6     0.02   0.00   0.00     0.06  -0.06  -0.06     0.05  -0.01   0.00
    24   1     0.04   0.01   0.01     0.15  -0.01   0.02     0.11  -0.02   0.08
    25   8    -0.02   0.00   0.01    -0.01  -0.07   0.07    -0.01  -0.02   0.02
    26   6    -0.01  -0.01   0.00    -0.09   0.02  -0.02    -0.02  -0.01  -0.01
    27   1     0.00   0.03   0.02     0.04   0.27   0.23     0.01   0.07   0.04
    28   7    -0.02  -0.02  -0.01    -0.04   0.03   0.04    -0.03  -0.03  -0.03
    29   6    -0.02  -0.01   0.00    -0.08   0.04   0.00    -0.02   0.00   0.00
    30   8    -0.01   0.00   0.00    -0.04   0.09  -0.06    -0.02   0.01  -0.01
    31   1    -0.02   0.00   0.02     0.11  -0.07   0.02     0.02  -0.01   0.02
    32   1     0.03  -0.03  -0.02     0.11  -0.13  -0.15     0.12  -0.04  -0.09
    33   8     0.00  -0.01   0.07     0.00   0.01  -0.04     0.00   0.01  -0.02
    34   8    -0.01   0.01   0.00    -0.02   0.01  -0.03     0.04  -0.02   0.03
    35  17     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.01
    36   1     0.06  -0.07  -0.04     0.16  -0.33  -0.13    -0.38   0.58   0.28
    37   1     0.05   0.54   0.10    -0.09  -0.30  -0.06    -0.04  -0.14  -0.03
    38   1    -0.05  -0.13  -0.52    -0.03   0.08   0.30     0.01   0.04   0.15
    39   1     0.02   0.04   0.07     0.08   0.14   0.27    -0.17  -0.25  -0.46
    40   1    -0.02   0.10  -0.07    -0.01   0.00  -0.03     0.00   0.01  -0.02
    41   1    -0.05  -0.02   0.02    -0.03  -0.01  -0.03    -0.02  -0.01  -0.01
    42   8     0.00  -0.07   0.03    -0.01  -0.02   0.02     0.00  -0.02   0.01
    43   1     0.03  -0.05   0.08     0.00  -0.05   0.03     0.01  -0.01   0.03
    44   1     0.01  -0.01   0.00    -0.14   0.04  -0.03     0.01   0.00  -0.02
    45   1    -0.03   0.01  -0.02     0.00  -0.02   0.05    -0.06  -0.01  -0.03
    46   1     0.03  -0.03   0.03    -0.10   0.03   0.00    -0.05  -0.03  -0.05
                     37                     38                     39
                      A                      A                      A
 Frequencies --    380.7814               403.7102               416.2557
 Red. masses --      2.1019                 2.2411                 2.9602
 Frc consts  --      0.1796                 0.2152                 0.3022
 IR Inten    --     68.8531                 2.9099                 3.0584
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00    -0.07  -0.08  -0.08     0.01   0.01   0.00
     2   6     0.00  -0.03   0.07    -0.01  -0.09  -0.05     0.01   0.00   0.02
     3   6     0.07   0.03   0.03     0.07   0.16   0.00     0.01  -0.01   0.01
     4   1     0.16   0.11   0.12     0.20   0.39   0.24     0.01  -0.02   0.00
     5   1     0.10   0.09  -0.11     0.03   0.36  -0.33     0.01  -0.02   0.03
     6   1     0.03  -0.01   0.01     0.06   0.03   0.10     0.01   0.00   0.01
     7   6    -0.01  -0.08   0.02     0.10   0.00   0.11    -0.02  -0.02  -0.01
     8   1    -0.02  -0.11   0.01     0.17   0.22   0.16    -0.03  -0.05  -0.01
     9   1    -0.04  -0.14   0.03     0.08   0.05   0.07    -0.02  -0.03  -0.01
    10   1     0.01  -0.05  -0.04     0.18  -0.17   0.29    -0.02   0.01  -0.04
    11   6    -0.04   0.04  -0.03    -0.06  -0.05  -0.01     0.00   0.02  -0.02
    12   8    -0.03   0.03  -0.02    -0.02  -0.05   0.08     0.00   0.03  -0.03
    13   7     0.02  -0.04  -0.09    -0.07   0.01  -0.01     0.00  -0.01   0.00
    14   1    -0.04  -0.04  -0.11    -0.02   0.02   0.05    -0.02  -0.02  -0.04
    15   1     0.05  -0.11  -0.06    -0.12   0.08  -0.04    -0.01  -0.06   0.02
    16  29     0.01  -0.02   0.02     0.02   0.01  -0.01     0.02  -0.02   0.02
    17   1    -0.05   0.02  -0.05     0.00  -0.01   0.01    -0.12  -0.05   0.12
    18   1     0.09  -0.02   0.07     0.01   0.01  -0.01     0.07   0.17  -0.05
    19   1     0.02  -0.01   0.00    -0.02   0.02   0.02    -0.25   0.29   0.18
    20   6     0.01   0.02   0.03     0.00   0.01   0.00    -0.10   0.14   0.08
    21   6    -0.03   0.03  -0.04     0.00  -0.01   0.01    -0.13  -0.07   0.10
    22   1     0.04   0.01   0.03     0.00  -0.02  -0.03     0.13  -0.19  -0.23
    23   6     0.05  -0.02   0.00     0.00   0.00  -0.01     0.10  -0.04  -0.07
    24   1     0.11  -0.02   0.08     0.00   0.01  -0.01     0.28   0.18   0.04
    25   8     0.02  -0.07   0.05    -0.01   0.02  -0.01     0.01   0.11  -0.08
    26   6    -0.04   0.03  -0.03     0.00  -0.01   0.01    -0.03  -0.09  -0.03
    27   1    -0.01   0.11   0.09     0.00   0.01   0.00    -0.06   0.24   0.04
    28   7    -0.02  -0.05  -0.02    -0.01   0.01   0.00    -0.08   0.06  -0.07
    29   6    -0.05   0.03  -0.01     0.01  -0.01   0.00     0.07  -0.07  -0.06
    30   8    -0.02   0.07  -0.05     0.00  -0.01   0.01     0.07  -0.07   0.06
    31   1     0.14  -0.07   0.01    -0.04   0.02   0.00    -0.11   0.22   0.11
    32   1     0.09  -0.10  -0.08     0.00   0.01  -0.01     0.21  -0.12  -0.23
    33   8     0.00  -0.01   0.07     0.00   0.00  -0.01     0.00   0.00   0.01
    34   8     0.01   0.01   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    35  17     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.07   0.09   0.06     0.01  -0.04  -0.01     0.02  -0.05  -0.02
    37   1     0.10   0.53   0.10    -0.04  -0.08  -0.01     0.03   0.05   0.01
    38   1     0.00  -0.14  -0.52    -0.01   0.02   0.08    -0.02  -0.01  -0.05
    39   1    -0.03  -0.02  -0.05     0.02   0.02   0.02     0.01   0.03   0.05
    40   1     0.01  -0.03   0.08    -0.05  -0.12  -0.07     0.01   0.00   0.02
    41   1     0.06   0.02   0.04    -0.14  -0.11  -0.11     0.02   0.03   0.00
    42   8    -0.02   0.07  -0.04     0.00   0.02  -0.01    -0.02   0.01   0.00
    43   1    -0.04   0.08  -0.08    -0.06   0.02  -0.11    -0.01  -0.01   0.02
    44   1    -0.01   0.04  -0.06    -0.01  -0.02   0.02    -0.03  -0.15   0.05
    45   1    -0.02  -0.04  -0.02    -0.01   0.01   0.00    -0.07   0.18  -0.12
    46   1     0.05  -0.06   0.00    -0.03   0.01   0.00    -0.08   0.08   0.07
                     40                     41                     42
                      A                      A                      A
 Frequencies --    458.0697               466.5280               479.7848
 Red. masses --      2.7213                 2.5125                 3.4938
 Frc consts  --      0.3364                 0.3222                 0.4738
 IR Inten    --      4.9126                44.2356                32.6475
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.03   0.01     0.00   0.00   0.00     0.04  -0.03   0.02
     2   6     0.18  -0.03  -0.10    -0.01   0.00   0.01    -0.07   0.02   0.00
     3   6     0.06  -0.07   0.13     0.00   0.01  -0.01    -0.08   0.00  -0.08
     4   1    -0.21  -0.02   0.08     0.02   0.01   0.00    -0.04  -0.03  -0.10
     5   1    -0.05  -0.08   0.25     0.00   0.02  -0.02     0.00  -0.04  -0.08
     6   1     0.22  -0.14   0.36    -0.01   0.01  -0.02    -0.15   0.01  -0.17
     7   6    -0.03   0.13  -0.08     0.00  -0.01   0.01     0.00   0.00   0.00
     8   1    -0.20   0.00   0.07     0.01   0.00   0.00     0.08   0.07  -0.06
     9   1     0.00   0.41  -0.20     0.00  -0.03   0.01     0.02  -0.05   0.05
    10   1    -0.21   0.19  -0.01     0.02  -0.02   0.01     0.03  -0.04   0.04
    11   6    -0.09   0.02   0.06     0.01   0.00  -0.01    -0.05  -0.04   0.07
    12   8    -0.07  -0.09   0.07     0.01   0.02  -0.01    -0.02  -0.13   0.11
    13   7     0.01  -0.03  -0.02    -0.02   0.01   0.03     0.23   0.13  -0.19
    14   1     0.00  -0.04  -0.10     0.00   0.00  -0.01     0.30   0.16   0.13
    15   1     0.01  -0.11   0.01    -0.04  -0.01   0.04     0.36   0.42  -0.35
    16  29     0.01   0.00   0.00     0.01   0.00   0.00    -0.04   0.00   0.03
    17   1     0.00   0.01   0.00    -0.03   0.17  -0.07    -0.05   0.02   0.00
    18   1    -0.02   0.00   0.01    -0.14  -0.05   0.09    -0.02   0.02   0.02
    19   1     0.00  -0.01   0.00     0.12  -0.15  -0.08    -0.04   0.02   0.02
    20   6    -0.01   0.00   0.00    -0.02  -0.03   0.00    -0.04   0.02   0.02
    21   6     0.00   0.01   0.00    -0.01   0.15  -0.09    -0.04   0.01  -0.01
    22   1     0.01   0.01   0.02     0.14   0.21   0.31     0.03   0.00   0.01
    23   6     0.01   0.01   0.01     0.05   0.06   0.10     0.01   0.00   0.00
    24   1     0.01   0.00   0.02     0.08  -0.03   0.19     0.05   0.02   0.04
    25   8     0.00   0.00   0.01    -0.01  -0.03   0.07     0.02   0.00  -0.01
    26   6     0.00  -0.01  -0.01    -0.02  -0.09  -0.13    -0.01  -0.01  -0.03
    27   1    -0.01  -0.01   0.00    -0.08  -0.10   0.06    -0.04   0.03   0.03
    28   7     0.00   0.00  -0.01     0.03   0.06  -0.07     0.03   0.00   0.01
    29   6    -0.01  -0.01  -0.01    -0.07  -0.13  -0.09     0.00  -0.01  -0.03
    30   8     0.00   0.00   0.01    -0.02  -0.02   0.09     0.01   0.00   0.01
    31   1     0.01   0.02   0.04     0.17   0.23   0.36     0.05   0.06   0.05
    32   1     0.01  -0.02   0.00     0.01  -0.19   0.08     0.03  -0.06  -0.03
    33   8     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00  -0.01
    34   8     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00  -0.01
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    36   1     0.00  -0.01   0.00     0.05  -0.07  -0.04    -0.01  -0.06   0.00
    37   1     0.08   0.02   0.00     0.13  -0.11  -0.03    -0.06  -0.03  -0.01
    38   1     0.00  -0.01  -0.02     0.01   0.02   0.09     0.03   0.00   0.03
    39   1     0.00   0.00   0.00     0.02   0.03   0.06     0.04   0.01   0.02
    40   1     0.20  -0.01  -0.09    -0.01  -0.01   0.01    -0.10   0.02  -0.03
    41   1    -0.08  -0.19   0.01    -0.02   0.02  -0.02     0.18  -0.13   0.16
    42   8    -0.01   0.10  -0.08     0.00  -0.01   0.01     0.04   0.03  -0.03
    43   1    -0.06   0.22  -0.11     0.01  -0.03   0.02    -0.03   0.10  -0.12
    44   1     0.01  -0.02   0.00     0.05  -0.21   0.02     0.00  -0.03   0.00
    45   1     0.01   0.03  -0.02     0.09   0.30  -0.20     0.10  -0.01   0.00
    46   1     0.01   0.00   0.02     0.06   0.09   0.19     0.03   0.00   0.02
                     43                     44                     45
                      A                      A                      A
 Frequencies --    548.0738               553.8517               572.7290
 Red. masses --      1.9654                 1.8406                 2.6482
 Frc consts  --      0.3478                 0.3327                 0.5118
 IR Inten    --     30.5573               131.2787                10.5956
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.01  -0.01   0.00     0.04  -0.06   0.03
     2   6     0.00  -0.01  -0.01    -0.01  -0.01  -0.01    -0.03  -0.04  -0.05
     3   6     0.00   0.00   0.00    -0.02   0.01  -0.01    -0.05   0.01  -0.05
     4   1    -0.01   0.01   0.00    -0.01   0.01  -0.01    -0.03   0.03  -0.02
     5   1    -0.02   0.01   0.00    -0.02   0.01  -0.02    -0.05   0.02  -0.08
     6   1     0.01   0.00   0.01    -0.02   0.01  -0.02    -0.04   0.01  -0.04
     7   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.01  -0.01   0.02
     8   1     0.00   0.01   0.00     0.02   0.02  -0.01     0.04   0.06   0.02
     9   1     0.00   0.01   0.00     0.00  -0.01   0.01     0.03   0.02   0.02
    10   1    -0.01  -0.01   0.01     0.00  -0.02   0.02     0.01  -0.07   0.11
    11   6     0.01  -0.01   0.00    -0.01   0.00   0.00    -0.01   0.04   0.04
    12   8     0.01   0.00   0.00     0.00  -0.01   0.01    -0.05   0.06  -0.04
    13   7    -0.02   0.03   0.04     0.03   0.04   0.02     0.05  -0.08   0.12
    14   1     0.05   0.02  -0.09     0.09   0.03  -0.07     0.06  -0.08   0.14
    15   1    -0.06  -0.04   0.08    -0.03  -0.01   0.06     0.02  -0.06   0.12
    16  29    -0.02   0.01  -0.02     0.01   0.00   0.01     0.00   0.01  -0.01
    17   1    -0.07   0.00   0.01    -0.01  -0.04   0.02    -0.14  -0.01  -0.02
    18   1    -0.06   0.04   0.02     0.01   0.01  -0.03    -0.06   0.05   0.02
    19   1    -0.10   0.05   0.05    -0.06   0.04   0.00    -0.14   0.07   0.05
    20   6    -0.07   0.03   0.04     0.00   0.00  -0.01    -0.09   0.04   0.04
    21   6    -0.05   0.00   0.01     0.01  -0.03   0.03    -0.07  -0.01   0.00
    22   1     0.03  -0.04  -0.03    -0.04  -0.05  -0.08     0.01  -0.06  -0.07
    23   6     0.00  -0.01  -0.01    -0.01  -0.01  -0.02    -0.01  -0.03  -0.03
    24   1     0.06   0.05   0.03    -0.03   0.01  -0.04     0.06   0.04   0.02
    25   8     0.01   0.01  -0.02    -0.01  -0.05   0.05     0.01  -0.06   0.05
    26   6     0.00  -0.03  -0.02     0.04   0.06  -0.01     0.05   0.04  -0.06
    27   1    -0.06   0.04   0.02     0.04   0.01  -0.06    -0.07   0.07   0.02
    28   7     0.14  -0.12   0.12    -0.03   0.05  -0.16     0.17   0.02  -0.02
    29   6    -0.01   0.01  -0.03     0.00   0.04   0.08     0.00   0.03   0.04
    30   8     0.02   0.06  -0.05    -0.06  -0.05   0.03    -0.05  -0.05   0.05
    31   1     0.05   0.07   0.05    -0.03  -0.27  -0.22     0.07  -0.19  -0.15
    32   1     0.03  -0.07  -0.06     0.00   0.08   0.00     0.03  -0.07  -0.09
    33   8    -0.03   0.01   0.00    -0.03   0.00   0.00     0.02   0.00  -0.01
    34   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    35  17    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.02   0.03   0.02     0.03  -0.05  -0.03    -0.01   0.02   0.01
    37   1     0.81  -0.11  -0.07     0.76  -0.08  -0.06    -0.55   0.02   0.03
    38   1    -0.03   0.02   0.04    -0.05   0.01   0.02     0.05   0.00   0.03
    39   1    -0.01  -0.01  -0.02     0.01   0.02   0.04     0.00  -0.01  -0.02
    40   1     0.00  -0.01   0.00    -0.02  -0.02  -0.01    -0.06  -0.06  -0.07
    41   1    -0.04   0.01  -0.02     0.01  -0.01   0.00     0.01  -0.12   0.03
    42   8     0.01  -0.01   0.01     0.00   0.01   0.00     0.00   0.05  -0.08
    43   1     0.01  -0.02   0.01    -0.02  -0.01  -0.03     0.11   0.33   0.23
    44   1     0.02  -0.03  -0.03     0.07   0.13  -0.10     0.05   0.09  -0.13
    45   1     0.24  -0.10   0.08    -0.15   0.23  -0.21     0.25  -0.01  -0.03
    46   1     0.22  -0.13   0.17     0.09   0.05   0.02     0.17   0.02  -0.03
                     46                     47                     48
                      A                      A                      A
 Frequencies --    576.5724               586.0946               611.3334
 Red. masses --      2.8322                 1.3264                 2.4204
 Frc consts  --      0.5547                 0.2685                 0.5330
 IR Inten    --     63.4344               181.3867                48.9701
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07  -0.07   0.03     0.03  -0.03   0.02     0.00   0.01  -0.01
     2   6    -0.04  -0.05  -0.06    -0.01   0.01   0.00     0.00   0.01   0.01
     3   6    -0.07   0.01  -0.07    -0.03   0.01  -0.02     0.01   0.00   0.01
     4   1    -0.04   0.04  -0.03    -0.03  -0.03  -0.06     0.01   0.00   0.01
     5   1    -0.07   0.03  -0.11    -0.01  -0.01   0.00     0.01   0.00   0.01
     6   1    -0.07   0.02  -0.06    -0.06   0.00  -0.04     0.01   0.00   0.00
     7   6     0.00  -0.02   0.02     0.01   0.01  -0.01     0.00   0.00   0.00
     8   1     0.05   0.08   0.02     0.03   0.04  -0.01    -0.01  -0.01   0.00
     9   1     0.03   0.01   0.03     0.01   0.01   0.00    -0.01  -0.01   0.00
    10   1     0.01  -0.10   0.14     0.02  -0.01   0.02     0.00   0.01  -0.02
    11   6    -0.02   0.05   0.05    -0.03  -0.01  -0.02     0.00   0.00  -0.01
    12   8    -0.06   0.06  -0.03    -0.03   0.01  -0.03     0.01  -0.01   0.01
    13   7     0.11  -0.04   0.13     0.05  -0.03   0.08    -0.01   0.00  -0.02
    14   1     0.18  -0.05   0.06     0.06  -0.04   0.04    -0.02   0.01   0.00
    15   1     0.01  -0.07   0.17     0.00  -0.06   0.10     0.00   0.01  -0.02
    16  29     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    17   1     0.12   0.00   0.03     0.01   0.00   0.01     0.05  -0.10   0.16
    18   1     0.04  -0.03  -0.02     0.00   0.00   0.00    -0.08   0.07  -0.11
    19   1     0.10  -0.05  -0.04    -0.01   0.00   0.00    -0.24   0.12   0.04
    20   6     0.07  -0.04  -0.03     0.00   0.00   0.00     0.00  -0.01   0.00
    21   6     0.06   0.00   0.01     0.00   0.00   0.01     0.08  -0.11   0.17
    22   1    -0.01   0.05   0.05     0.00   0.00   0.00    -0.09  -0.12  -0.18
    23   6     0.01   0.02   0.02     0.00   0.00   0.00     0.00   0.01   0.02
    24   1    -0.05  -0.03  -0.02     0.00   0.00   0.00    -0.04   0.07  -0.07
    25   8    -0.02   0.05  -0.04     0.00   0.00   0.00    -0.07  -0.05   0.03
    26   6    -0.04  -0.05   0.06     0.00  -0.01   0.00     0.07  -0.06   0.00
    27   1     0.07  -0.06  -0.03     0.01   0.00  -0.01     0.17  -0.04  -0.25
    28   7    -0.13  -0.02   0.03     0.00   0.00   0.01     0.07   0.01  -0.08
    29   6     0.00  -0.03  -0.04     0.00   0.00   0.00    -0.10  -0.01  -0.03
    30   8     0.05   0.06  -0.05     0.00   0.01  -0.01    -0.04   0.13  -0.09
    31   1    -0.05   0.21   0.18     0.00   0.03   0.03     0.19   0.31   0.43
    32   1    -0.02   0.07   0.08     0.00   0.01   0.00     0.02   0.27   0.06
    33   8    -0.01   0.00   0.01     0.00   0.00   0.00     0.01   0.00  -0.01
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.03  -0.02
    37   1     0.34   0.01  -0.02    -0.05   0.01   0.00    -0.24  -0.01   0.01
    38   1    -0.03   0.00  -0.03     0.01   0.00  -0.01     0.03   0.00   0.03
    39   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.01   0.01   0.02
    40   1    -0.09  -0.09  -0.08    -0.04   0.01  -0.03     0.00   0.01   0.01
    41   1     0.04  -0.16   0.04     0.05  -0.01   0.01     0.00   0.02  -0.01
    42   8    -0.01   0.06  -0.10     0.02   0.07   0.04    -0.01  -0.01   0.00
    43   1     0.14   0.43   0.32    -0.35  -0.42  -0.80     0.02   0.01   0.05
    44   1    -0.04  -0.10   0.13     0.00  -0.01   0.01     0.13  -0.08   0.02
    45   1    -0.20   0.00   0.03     0.00   0.00   0.00     0.04   0.23  -0.17
    46   1    -0.15  -0.02   0.04     0.00   0.00   0.01     0.09   0.04   0.12
                     49                     50                     51
                      A                      A                      A
 Frequencies --    661.8055               682.7545               725.0288
 Red. masses --      1.4008                 1.4565                 1.5279
 Frc consts  --      0.3615                 0.4000                 0.4732
 IR Inten    --    108.4202                17.2110               200.4603
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01    -0.01  -0.03   0.03    -0.01  -0.02   0.02
     2   6     0.00   0.00   0.00     0.00   0.02   0.01     0.00   0.01   0.00
     3   6     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.01  -0.02   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.03  -0.02   0.02     0.01  -0.01   0.01
     6   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.01   0.02   0.00     0.00   0.01   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
     9   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.01   0.00
    10   1     0.00   0.00   0.00     0.03   0.02  -0.02     0.00   0.01   0.00
    11   6     0.00   0.00   0.00     0.01   0.00   0.02     0.00   0.00   0.01
    12   8     0.00   0.01  -0.01    -0.02   0.04  -0.03    -0.01   0.02  -0.02
    13   7    -0.01  -0.02   0.00    -0.05  -0.14  -0.04    -0.02  -0.03  -0.02
    14   1    -0.04  -0.01   0.09    -0.22  -0.07   0.59    -0.03  -0.01   0.15
    15   1     0.04   0.07  -0.05     0.26   0.44  -0.36     0.06   0.13  -0.10
    16  29     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.01   0.01
    17   1    -0.04  -0.02  -0.04     0.01   0.00   0.02     0.01   0.02  -0.02
    18   1     0.03  -0.01   0.00    -0.01   0.01  -0.01     0.02  -0.02   0.02
    19   1     0.00   0.01   0.01    -0.02   0.01   0.00     0.06  -0.03  -0.01
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.01   0.00  -0.01     0.01  -0.01   0.01    -0.02   0.02  -0.03
    22   1    -0.03  -0.04  -0.04     0.00   0.00   0.00     0.01   0.02   0.03
    23   6    -0.01  -0.02  -0.02     0.00   0.01   0.01    -0.01  -0.01  -0.01
    24   1    -0.02  -0.02  -0.04     0.00   0.01   0.01     0.00  -0.03   0.00
    25   8     0.01  -0.06  -0.05     0.00   0.01   0.02     0.01  -0.02  -0.05
    26   6     0.01   0.10   0.02     0.00  -0.03  -0.01    -0.01   0.04   0.03
    27   1    -0.01   0.02   0.02     0.02  -0.01  -0.03    -0.04   0.01   0.06
    28   7     0.00   0.05   0.01     0.01   0.02  -0.01    -0.04  -0.13   0.00
    29   6     0.02   0.03   0.00    -0.01  -0.02  -0.02     0.05   0.06   0.07
    30   8    -0.04  -0.07   0.03     0.01   0.02  -0.01     0.00  -0.04  -0.02
    31   1     0.37   0.50   0.56    -0.08  -0.13  -0.14     0.09   0.19   0.19
    32   1     0.00   0.01  -0.02     0.01   0.02   0.01    -0.02  -0.05  -0.01
    33   8     0.00   0.00   0.01    -0.01   0.00  -0.01     0.00   0.01  -0.02
    34   8     0.00   0.00   0.00     0.01   0.01   0.00    -0.01   0.01   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.02   0.02   0.02     0.00   0.00   0.01     0.03  -0.03  -0.02
    37   1     0.21   0.00  -0.01     0.27  -0.08  -0.03    -0.15  -0.06  -0.01
    38   1    -0.04   0.00  -0.02    -0.07   0.03   0.08     0.05   0.02   0.09
    39   1     0.00  -0.01  -0.02     0.02   0.01  -0.01     0.01   0.02   0.03
    40   1     0.00   0.00   0.00     0.02   0.04   0.03     0.01   0.02   0.01
    41   1     0.00   0.00   0.01     0.00  -0.02   0.04    -0.01  -0.02   0.02
    42   8     0.00   0.00   0.00     0.02   0.01  -0.02     0.01   0.00  -0.01
    43   1     0.00   0.00  -0.01    -0.01   0.03  -0.04     0.00   0.02  -0.02
    44   1     0.00   0.11   0.01     0.01  -0.05   0.01     0.00   0.12  -0.07
    45   1     0.02  -0.28   0.15     0.06  -0.07   0.02    -0.24   0.51  -0.24
    46   1    -0.09   0.03  -0.28    -0.08   0.04  -0.06     0.33  -0.15   0.49
                     52                     53                     54
                      A                      A                      A
 Frequencies --    739.8626               776.1984               786.1968
 Red. masses --      4.1758                 3.7992                 5.7129
 Frc consts  --      1.3468                 1.3486                 2.0805
 IR Inten    --      4.6228                79.7303                49.3706
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09   0.06   0.14     0.04   0.05  -0.04     0.13   0.13  -0.12
     2   6     0.01  -0.13  -0.13     0.01  -0.02  -0.02     0.02  -0.03  -0.04
     3   6    -0.03   0.00  -0.04    -0.01   0.00  -0.01    -0.03   0.01  -0.03
     4   1    -0.04   0.11   0.05    -0.01   0.02   0.00    -0.03   0.05   0.00
     5   1    -0.28   0.18  -0.09    -0.05   0.04  -0.03    -0.12   0.08  -0.06
     6   1     0.17   0.02   0.17     0.02   0.00   0.02     0.02   0.01   0.03
     7   6    -0.03  -0.09   0.05    -0.01  -0.03   0.02    -0.03  -0.08   0.07
     8   1    -0.04  -0.01   0.13    -0.02  -0.05   0.04    -0.06  -0.13   0.09
     9   1     0.04   0.13  -0.01    -0.02  -0.03   0.01    -0.06  -0.11   0.05
    10   1    -0.13  -0.17   0.26    -0.01  -0.03   0.02    -0.01  -0.07   0.02
    11   6     0.16   0.17   0.29     0.03   0.10   0.02     0.06   0.26   0.00
    12   8     0.00   0.03  -0.15     0.06  -0.08   0.01     0.17  -0.24   0.05
    13   7    -0.06   0.08  -0.10     0.01  -0.03   0.01     0.03  -0.11   0.05
    14   1    -0.02   0.08  -0.19    -0.10  -0.02   0.09    -0.25  -0.08   0.31
    15   1     0.09  -0.03  -0.08     0.03   0.03  -0.02     0.09   0.10  -0.05
    16  29     0.00  -0.01   0.01    -0.01   0.00   0.01     0.00   0.02  -0.01
    17   1     0.00  -0.01   0.01     0.03   0.06  -0.06    -0.01  -0.03   0.02
    18   1     0.00   0.00  -0.01    -0.03  -0.02   0.08     0.01   0.01  -0.03
    19   1    -0.02   0.01   0.00     0.11  -0.05  -0.01    -0.04   0.02   0.00
    20   6     0.01   0.00   0.00    -0.05   0.03   0.02     0.02  -0.01  -0.01
    21   6     0.01  -0.01   0.01    -0.04   0.06  -0.08     0.01  -0.02   0.03
    22   1    -0.01  -0.01  -0.01     0.06   0.06   0.09    -0.03  -0.03  -0.04
    23   6     0.00   0.00   0.01    -0.02  -0.03  -0.04     0.01   0.01   0.02
    24   1     0.00   0.01   0.00     0.02  -0.07   0.03    -0.01   0.03  -0.01
    25   8     0.01   0.00   0.00    -0.18  -0.03   0.04     0.09   0.01  -0.03
    26   6     0.00   0.00  -0.01     0.05  -0.02   0.04    -0.02   0.01  -0.01
    27   1     0.02   0.00  -0.03    -0.16   0.02   0.16     0.06  -0.01  -0.07
    28   7    -0.01   0.01   0.00     0.07   0.06  -0.07    -0.03  -0.05   0.04
    29   6    -0.01   0.00  -0.02     0.07  -0.05   0.23    -0.03   0.04  -0.10
    30   8    -0.01   0.01   0.01     0.16   0.02  -0.14    -0.09  -0.02   0.07
    31   1     0.03  -0.03  -0.04    -0.57   0.15   0.41     0.30  -0.05  -0.18
    32   1     0.00   0.03   0.01    -0.04  -0.21  -0.07     0.01   0.09   0.03
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.01   0.01   0.00     0.00   0.01   0.00     0.01   0.01  -0.01
    37   1    -0.02   0.02   0.01     0.06   0.00   0.00     0.03  -0.05  -0.01
    38   1     0.01  -0.01  -0.02    -0.03   0.00  -0.01    -0.01   0.02   0.07
    39   1    -0.01   0.00   0.00    -0.01   0.00  -0.01    -0.01   0.00   0.00
    40   1     0.12  -0.05  -0.07    -0.01  -0.04  -0.02    -0.04  -0.12  -0.04
    41   1    -0.17  -0.19   0.18     0.03   0.01  -0.03     0.10   0.05  -0.12
    42   8     0.05  -0.08  -0.03    -0.08   0.02   0.00    -0.25   0.09   0.01
    43   1    -0.08  -0.29  -0.33    -0.04  -0.12   0.02    -0.11  -0.33   0.10
    44   1     0.00  -0.01   0.00     0.05   0.06  -0.07    -0.03  -0.01   0.03
    45   1     0.02  -0.02   0.01     0.08  -0.06  -0.02    -0.07   0.10  -0.02
    46   1    -0.01   0.01  -0.02    -0.05   0.08  -0.15     0.06  -0.06   0.15
                     55                     56                     57
                      A                      A                      A
 Frequencies --    852.0832               888.4759               930.1848
 Red. masses --      3.0593                 2.3770                 2.5187
 Frc consts  --      1.3087                 1.1055                 1.2840
 IR Inten    --      4.6172                 0.0900                 2.2461
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.03  -0.11  -0.14    -0.03  -0.01   0.03
     2   6     0.00   0.00   0.00    -0.10   0.03   0.05    -0.02  -0.01   0.00
     3   6     0.00   0.00   0.00     0.08  -0.03   0.11     0.01  -0.01   0.01
     4   1    -0.01   0.00   0.00     0.29  -0.16   0.08     0.05  -0.01   0.03
     5   1    -0.01   0.00   0.00     0.28  -0.13   0.05    -0.01   0.01  -0.01
     6   1     0.00   0.00   0.00    -0.12   0.01  -0.16     0.02   0.00   0.01
     7   6     0.00   0.00   0.00     0.00   0.10  -0.04     0.00   0.02  -0.02
     8   1     0.00   0.00   0.00     0.12   0.08  -0.23     0.04   0.07  -0.04
     9   1     0.00   0.01   0.00    -0.06  -0.23   0.09     0.03   0.03  -0.01
    10   1     0.00   0.00   0.01     0.18   0.14  -0.26     0.00  -0.02   0.03
    11   6     0.00   0.00  -0.01     0.05   0.10   0.17     0.01   0.01  -0.02
    12   8     0.00   0.00   0.00    -0.03  -0.03  -0.04     0.03   0.00   0.00
    13   7     0.00   0.00   0.00    -0.03   0.03   0.00     0.00  -0.01   0.00
    14   1     0.00   0.00  -0.02     0.13   0.03   0.00     0.08  -0.01   0.00
    15   1     0.01  -0.02   0.01    -0.29   0.05   0.05     0.05   0.02  -0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.04  -0.03   0.09    -0.01   0.00   0.00    -0.33  -0.17  -0.18
    18   1     0.15  -0.01  -0.17     0.01   0.00  -0.01     0.29  -0.07  -0.18
    19   1    -0.07   0.06   0.01     0.00   0.00   0.00     0.02   0.04   0.01
    20   6     0.08  -0.06  -0.05     0.00   0.00   0.00     0.07  -0.07  -0.08
    21   6    -0.06  -0.09   0.03     0.00   0.00   0.00    -0.10  -0.05   0.01
    22   1     0.11   0.12   0.08     0.00   0.00   0.00    -0.06  -0.16  -0.20
    23   6     0.02   0.17   0.12     0.00   0.01   0.00     0.00   0.07   0.10
    24   1     0.16   0.33   0.21     0.00   0.01   0.01     0.08   0.35   0.06
    25   8     0.00  -0.03  -0.05     0.00   0.00   0.00    -0.04   0.00   0.05
    26   6    -0.11  -0.14  -0.15     0.00   0.00   0.00    -0.06   0.20  -0.01
    27   1     0.16  -0.02  -0.16     0.01   0.00   0.00     0.06   0.07  -0.02
    28   7    -0.01   0.02   0.03     0.00   0.00   0.00     0.02  -0.03   0.00
    29   6     0.07   0.15   0.16     0.00   0.00   0.00    -0.01  -0.14  -0.07
    30   8    -0.02  -0.05  -0.03     0.00   0.00   0.00     0.09  -0.01   0.02
    31   1     0.05   0.06   0.05     0.00   0.00   0.00    -0.27  -0.01   0.11
    32   1     0.08   0.07   0.02     0.00   0.00   0.00     0.11   0.27   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    37   1     0.01   0.01   0.00     0.00   0.01   0.00    -0.02  -0.01   0.00
    38   1    -0.01   0.00  -0.01     0.00   0.00  -0.01     0.02   0.00   0.01
    39   1     0.00  -0.01  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    40   1     0.01   0.00   0.00    -0.32  -0.20  -0.04     0.00   0.01   0.01
    41   1     0.00   0.01   0.00    -0.06  -0.28  -0.14    -0.01   0.00   0.04
    42   8     0.00   0.00   0.00     0.00  -0.01  -0.03    -0.02   0.01   0.00
    43   1     0.00   0.00   0.00    -0.03  -0.01  -0.08     0.01  -0.04   0.03
    44   1    -0.33   0.08  -0.40    -0.01   0.00  -0.01    -0.03   0.17   0.01
    45   1     0.36  -0.10  -0.01     0.00  -0.01   0.01    -0.03  -0.01   0.00
    46   1    -0.17   0.07   0.06     0.00   0.00  -0.01     0.34  -0.12  -0.03
                     58                     59                     60
                      A                      A                      A
 Frequencies --    936.9310               973.0191               973.9553
 Red. masses --      2.9943                 1.1828                 1.2867
 Frc consts  --      1.5487                 0.6598                 0.7192
 IR Inten    --     18.0863                 0.9665                 5.5925
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.14  -0.05   0.16     0.01   0.02   0.00     0.03   0.07  -0.02
     2   6    -0.14  -0.09   0.01    -0.01  -0.01   0.00    -0.04  -0.02  -0.01
     3   6     0.06  -0.08   0.07     0.01  -0.01  -0.01     0.04  -0.04  -0.05
     4   1     0.32  -0.05   0.19    -0.03   0.03   0.01    -0.20   0.16   0.04
     5   1    -0.08   0.09  -0.09    -0.05   0.02   0.00    -0.26   0.10   0.02
     6   1     0.12   0.04   0.05     0.06  -0.02   0.06     0.32  -0.11   0.33
     7   6     0.00   0.10  -0.15    -0.01   0.01   0.00    -0.05   0.06   0.00
     8   1     0.22   0.42  -0.24     0.04   0.03  -0.06     0.21   0.15  -0.30
     9   1     0.15   0.18  -0.03     0.00  -0.06   0.04    -0.03  -0.33   0.24
    10   1     0.01  -0.12   0.17     0.04   0.00  -0.02     0.20  -0.01  -0.11
    11   6     0.03   0.03  -0.11     0.00   0.00   0.00    -0.01  -0.02   0.01
    12   8     0.13   0.00  -0.02    -0.01   0.00   0.00    -0.03   0.00   0.01
    13   7     0.04  -0.01   0.01     0.01   0.00   0.00     0.02  -0.01   0.01
    14   1     0.27  -0.01  -0.05    -0.03   0.00   0.01    -0.09  -0.01   0.04
    15   1     0.20   0.01  -0.03     0.01  -0.01   0.00     0.03  -0.02   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.07   0.04   0.04     0.14  -0.25  -0.24    -0.03   0.05   0.05
    18   1    -0.07   0.02   0.04    -0.26  -0.03   0.27     0.07   0.00  -0.06
    19   1    -0.01  -0.01   0.00     0.31  -0.25  -0.24    -0.07   0.06   0.05
    20   6    -0.01   0.02   0.02     0.03   0.07  -0.03    -0.01  -0.02   0.00
    21   6     0.03   0.01   0.00    -0.02   0.02   0.01     0.00  -0.01   0.00
    22   1     0.01   0.04   0.05     0.00  -0.33  -0.29     0.00   0.07   0.06
    23   6     0.00  -0.02  -0.02    -0.04  -0.03   0.05     0.01   0.01  -0.01
    24   1    -0.02  -0.09  -0.02     0.13   0.37   0.06    -0.03  -0.08  -0.01
    25   8     0.01   0.00  -0.01     0.01   0.00  -0.01     0.00   0.00   0.00
    26   6     0.01  -0.04   0.00     0.01  -0.03   0.01     0.00   0.01   0.00
    27   1    -0.01  -0.02   0.00    -0.10  -0.16   0.08     0.02   0.04  -0.01
    28   7    -0.01   0.01   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    29   6     0.00   0.03   0.02     0.00   0.02   0.01     0.00  -0.01   0.00
    30   8    -0.02   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    31   1     0.05   0.00  -0.02     0.04   0.00  -0.02    -0.01   0.00   0.00
    32   1    -0.03  -0.06   0.00     0.12   0.06  -0.14    -0.02  -0.01   0.03
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.01   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.05   0.00   0.04     0.01  -0.05   0.05     0.09  -0.27   0.27
    41   1    -0.02   0.01   0.23     0.01   0.03  -0.01     0.05   0.13  -0.03
    42   8    -0.08   0.06   0.01     0.01   0.00   0.00     0.02  -0.02   0.00
    43   1     0.03  -0.18   0.12     0.00   0.01  -0.01    -0.02   0.05  -0.04
    44   1     0.01  -0.04   0.00     0.06  -0.05   0.02    -0.01   0.01   0.00
    45   1     0.02  -0.01   0.00     0.03   0.01  -0.01    -0.01   0.01   0.00
    46   1    -0.05   0.02   0.00    -0.06   0.02   0.01     0.01   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --    990.1402              1007.4225              1014.0401
 Red. masses --      1.6676                 1.4840                 2.0622
 Frc consts  --      0.9632                 0.8874                 1.2494
 IR Inten    --     26.6015                 2.1159                 5.5470
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.12  -0.04     0.00   0.00   0.00     0.00   0.01   0.00
     2   6    -0.05  -0.09   0.02     0.00   0.00   0.00    -0.01   0.01  -0.02
     3   6    -0.06  -0.08   0.04     0.01   0.00   0.00     0.02   0.00   0.01
     4   1     0.51  -0.05   0.26    -0.01   0.00  -0.01    -0.02  -0.02  -0.02
     5   1    -0.24   0.23  -0.34     0.02  -0.02   0.02     0.07  -0.05   0.05
     6   1    -0.01   0.21  -0.13     0.00  -0.01   0.00    -0.01  -0.02   0.00
     7   6     0.07   0.04  -0.05     0.00   0.00   0.00    -0.02  -0.02  -0.01
     8   1    -0.12  -0.11   0.10     0.01   0.02   0.00     0.03   0.07  -0.01
     9   1    -0.01   0.20  -0.22     0.01   0.00   0.01     0.03   0.02   0.02
    10   1    -0.05   0.15  -0.12     0.00  -0.02   0.02    -0.02  -0.09   0.10
    11   6    -0.02  -0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    12   8    -0.05   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.03  -0.01   0.01     0.00   0.00   0.00     0.01   0.00   0.00
    14   1    -0.24  -0.01   0.06     0.00   0.00   0.00    -0.04   0.00   0.02
    15   1     0.04  -0.05   0.03    -0.01   0.00   0.00    -0.02  -0.01   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.00   0.00     0.13  -0.18  -0.15    -0.02   0.09   0.14
    18   1     0.04  -0.01  -0.02     0.30  -0.12   0.00     0.39  -0.10  -0.20
    19   1     0.00   0.01   0.01     0.19   0.02   0.10     0.11   0.04   0.04
    20   6     0.00  -0.01  -0.01    -0.12   0.01  -0.03     0.04  -0.07  -0.10
    21   6    -0.01   0.00   0.00     0.02  -0.07  -0.06    -0.13   0.00   0.01
    22   1     0.00   0.01   0.01    -0.14   0.05  -0.02     0.17   0.06   0.10
    23   6     0.00   0.01   0.00     0.09   0.04   0.06    -0.08   0.05  -0.01
    24   1     0.00   0.00   0.00    -0.13  -0.08  -0.15     0.17   0.20   0.23
    25   8     0.00   0.00   0.00     0.01   0.00  -0.01     0.02   0.01  -0.02
    26   6     0.00   0.00   0.01     0.01  -0.05   0.03     0.07  -0.06   0.16
    27   1    -0.01   0.02   0.02    -0.41   0.21   0.43    -0.06   0.11   0.10
    28   7     0.01   0.00   0.00     0.02   0.00  -0.02     0.08   0.00  -0.05
    29   6     0.00   0.00   0.00     0.00   0.02   0.01    -0.02   0.03  -0.01
    30   8     0.00   0.00   0.00    -0.02   0.01   0.00    -0.05   0.03   0.00
    31   1     0.00   0.00   0.00     0.05   0.00  -0.03     0.15   0.01  -0.07
    32   1     0.00   0.00   0.01     0.03   0.44   0.24    -0.03  -0.40  -0.20
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    38   1    -0.01   0.01   0.01     0.00   0.00   0.00    -0.01   0.00  -0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.08   0.02  -0.08     0.00   0.01  -0.01    -0.02   0.04  -0.04
    41   1     0.10   0.22  -0.04     0.00   0.00   0.00     0.01   0.02   0.01
    42   8     0.04  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.03   0.08  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.01     0.01  -0.06   0.05     0.16  -0.17   0.29
    45   1    -0.02   0.02  -0.01    -0.01   0.02  -0.02    -0.18   0.05  -0.02
    46   1    -0.01   0.00   0.00    -0.06   0.03  -0.01    -0.08   0.04  -0.11
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1019.3830              1110.1203              1116.2208
 Red. masses --      1.7539                 2.6725                 3.5391
 Frc consts  --      1.0738                 1.9405                 2.5980
 IR Inten    --      6.9233               125.0820                17.5762
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.10  -0.03     0.14  -0.03   0.05     0.28  -0.06   0.12
     2   6    -0.08   0.03  -0.09     0.02  -0.05   0.02     0.04  -0.11   0.06
     3   6     0.10   0.00   0.08    -0.03   0.01  -0.01    -0.06   0.03  -0.02
     4   1     0.04  -0.11  -0.04    -0.03  -0.01  -0.03    -0.08  -0.02  -0.07
     5   1     0.30  -0.17   0.17     0.02  -0.01  -0.01     0.03  -0.03  -0.01
     6   1    -0.04  -0.07  -0.03    -0.07   0.01  -0.05    -0.15   0.01  -0.10
     7   6    -0.08  -0.08  -0.05     0.00   0.02  -0.03    -0.01   0.04  -0.07
     8   1     0.13   0.31  -0.05     0.05   0.07  -0.06     0.10   0.16  -0.12
     9   1     0.15   0.13   0.07     0.03   0.02   0.01     0.08   0.06   0.01
    10   1    -0.12  -0.40   0.47     0.02  -0.04   0.03     0.05  -0.09   0.07
    11   6    -0.02  -0.02   0.02     0.00  -0.01  -0.01    -0.01  -0.02  -0.02
    12   8    -0.04   0.00   0.02     0.00   0.00   0.01     0.01   0.00   0.01
    13   7     0.01  -0.01   0.01    -0.10   0.03  -0.02    -0.21   0.07  -0.05
    14   1    -0.21   0.00   0.05    -0.05   0.03  -0.09    -0.16   0.07  -0.14
    15   1     0.03  -0.03   0.01     0.05   0.03  -0.06    -0.02   0.07  -0.10
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01  -0.01  -0.02    -0.32   0.01  -0.16     0.24  -0.01   0.12
    18   1    -0.07   0.02   0.03     0.19  -0.02  -0.16    -0.09   0.00   0.10
    19   1    -0.03   0.00  -0.01    -0.10   0.10   0.10     0.09  -0.07  -0.07
    20   6     0.00   0.01   0.02    -0.02  -0.05  -0.02     0.01   0.03   0.00
    21   6     0.02   0.00   0.00    -0.03   0.06  -0.03     0.02  -0.04   0.03
    22   1    -0.02  -0.01  -0.02    -0.05  -0.12  -0.11     0.05   0.09   0.08
    23   6     0.01  -0.01   0.00    -0.01  -0.02   0.02     0.00   0.02  -0.02
    24   1    -0.02  -0.03  -0.03     0.00   0.09  -0.02     0.01  -0.06   0.03
    25   8     0.00   0.00   0.00    -0.03  -0.01   0.02     0.02   0.01  -0.01
    26   6    -0.01   0.02  -0.03     0.22  -0.01  -0.11    -0.13   0.01   0.07
    27   1     0.03  -0.03  -0.04     0.00   0.11   0.01    -0.03  -0.06   0.03
    28   7    -0.01   0.00   0.01    -0.14   0.00   0.10     0.08   0.00  -0.06
    29   6     0.00  -0.01   0.00     0.01   0.03   0.02    -0.01  -0.02  -0.02
    30   8     0.01  -0.01   0.00     0.00   0.00  -0.01     0.00   0.00   0.01
    31   1    -0.03   0.00   0.01     0.06  -0.02  -0.02    -0.03   0.01   0.01
    32   1     0.00   0.05   0.02     0.04   0.08  -0.03    -0.04  -0.08   0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.01  -0.01   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.13   0.14  -0.21    -0.05  -0.15   0.02    -0.07  -0.31   0.06
    41   1     0.09   0.19  -0.04     0.14  -0.02   0.06     0.34  -0.06   0.16
    42   8     0.03  -0.02   0.01    -0.01   0.02   0.00    -0.02   0.04  -0.01
    43   1    -0.01   0.08  -0.03    -0.01   0.02   0.00    -0.02   0.04   0.00
    44   1    -0.03   0.03  -0.05     0.61  -0.11  -0.02    -0.37   0.07   0.01
    45   1     0.02   0.00   0.00     0.10  -0.01   0.06    -0.02  -0.02  -0.03
    46   1     0.01  -0.01   0.02    -0.19   0.03   0.21     0.18  -0.03  -0.12
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1145.6168              1155.6272              1161.2242
 Red. masses --      1.3804                 2.1377                 1.3772
 Frc consts  --      1.0674                 1.6821                 1.0941
 IR Inten    --     18.9255                24.4695               368.6246
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.08   0.05     0.01  -0.02  -0.01     0.02   0.00  -0.04
     2   6     0.03  -0.07  -0.08     0.00   0.01   0.02    -0.02   0.05   0.01
     3   6    -0.01   0.05   0.04     0.00  -0.01  -0.01     0.01  -0.03  -0.01
     4   1     0.03  -0.11  -0.08    -0.02   0.02   0.01     0.03   0.04   0.06
     5   1     0.23  -0.10   0.05    -0.04   0.01   0.00    -0.10   0.05  -0.04
     6   1    -0.21   0.01  -0.16     0.03   0.00   0.03     0.10   0.01   0.07
     7   6    -0.01   0.04   0.04     0.00  -0.01  -0.01     0.00  -0.03   0.00
     8   1     0.02  -0.09  -0.10     0.00   0.02   0.02    -0.02   0.01   0.05
     9   1    -0.10  -0.21   0.09     0.02   0.04  -0.02     0.01   0.04  -0.03
    10   1     0.13   0.10  -0.18    -0.02  -0.02   0.03    -0.06  -0.01   0.03
    11   6    -0.01  -0.02  -0.03     0.00   0.00   0.01     0.00   0.00   0.02
    12   8     0.00   0.01   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    13   7     0.01   0.00   0.02     0.00   0.00  -0.01    -0.04  -0.02   0.03
    14   1    -0.07  -0.02  -0.16    -0.03   0.01   0.03     0.41  -0.03  -0.13
    15   1     0.53  -0.07  -0.06    -0.11   0.00   0.02     0.17   0.13  -0.09
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.04   0.03   0.06    -0.22   0.26   0.16     0.24   0.03   0.20
    18   1     0.04  -0.02   0.00     0.15  -0.03  -0.10     0.12  -0.08   0.04
    19   1     0.06  -0.01  -0.01     0.12  -0.03  -0.05     0.22  -0.05  -0.03
    20   6     0.00   0.00  -0.02     0.06  -0.03  -0.06    -0.02   0.01  -0.06
    21   6    -0.01   0.01   0.03    -0.08   0.16   0.09     0.01  -0.02   0.09
    22   1    -0.01   0.00   0.00    -0.24  -0.18  -0.17     0.06   0.06   0.07
    23   6     0.00  -0.01  -0.01     0.06  -0.12   0.00    -0.02   0.00  -0.03
    24   1    -0.01  -0.04  -0.01    -0.17  -0.19  -0.25     0.02  -0.06   0.05
    25   8     0.00   0.00   0.00     0.03   0.00  -0.02    -0.01   0.00   0.01
    26   6    -0.02   0.00   0.01    -0.15  -0.03   0.02     0.01   0.02  -0.02
    27   1    -0.03   0.01   0.03     0.07   0.02  -0.05    -0.17   0.03   0.17
    28   7    -0.01   0.00  -0.01     0.05   0.00  -0.04    -0.07   0.03   0.00
    29   6     0.00   0.00   0.00     0.01   0.03   0.05     0.00  -0.01  -0.02
    30   8     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    31   1    -0.01   0.00   0.00    -0.06   0.01   0.01     0.00   0.00   0.00
    32   1    -0.01  -0.01   0.01     0.01   0.31   0.17    -0.06  -0.16  -0.02
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    37   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.03   0.00   0.00
    38   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.02   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    40   1    -0.19  -0.28  -0.18     0.04   0.04   0.04     0.03   0.13   0.01
    41   1    -0.35  -0.11  -0.13     0.07   0.01   0.03     0.05   0.13  -0.07
    42   8     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.02  -0.03   0.02     0.00   0.00   0.00    -0.03   0.05  -0.03
    44   1     0.05   0.00   0.01     0.31  -0.15   0.15     0.09   0.05  -0.07
    45   1     0.14  -0.04  -0.03     0.34  -0.01  -0.11     0.38  -0.19  -0.01
    46   1     0.08  -0.01   0.04    -0.10   0.06   0.07     0.38  -0.09   0.09
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1185.6663              1195.8982              1234.2141
 Red. masses --      1.4029                 2.1205                 1.7363
 Frc consts  --      1.1620                 1.7868                 1.5583
 IR Inten    --     63.4225                12.0068                14.7806
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.01  -0.02    -0.07   0.05  -0.11    -0.01   0.00  -0.02
     2   6    -0.02   0.05  -0.04     0.05  -0.12   0.17     0.18   0.06   0.01
     3   6     0.01  -0.04   0.00    -0.04   0.10  -0.03    -0.10  -0.04   0.05
     4   1     0.08   0.01   0.07    -0.25   0.01  -0.17     0.29  -0.07   0.15
     5   1    -0.07   0.05  -0.06     0.12  -0.09   0.14    -0.11   0.14  -0.28
     6   1     0.10   0.02   0.05    -0.22  -0.06  -0.10    -0.14   0.24  -0.23
     7   6    -0.01  -0.02   0.03     0.02   0.00  -0.11    -0.12   0.00  -0.02
     8   1    -0.02  -0.03   0.03     0.06   0.22  -0.02     0.17   0.25  -0.22
     9   1    -0.04  -0.04   0.01     0.16   0.29  -0.13     0.08  -0.18   0.29
    10   1    -0.03   0.03  -0.03    -0.07  -0.10   0.13     0.11  -0.26   0.18
    11   6     0.00  -0.01   0.01     0.01   0.05   0.05    -0.01   0.02  -0.01
    12   8    -0.01   0.00   0.01    -0.03  -0.01   0.00    -0.01   0.00   0.00
    13   7    -0.08  -0.02   0.04     0.02  -0.04   0.03     0.01  -0.01  -0.01
    14   1     0.56  -0.04  -0.26     0.23  -0.04  -0.09     0.00  -0.01   0.02
    15   1     0.38   0.18  -0.17     0.26   0.03  -0.06    -0.06  -0.01   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.16  -0.02  -0.15    -0.03  -0.01  -0.04     0.01   0.00  -0.03
    18   1    -0.09   0.07  -0.04    -0.02   0.02  -0.01     0.00   0.01  -0.02
    19   1    -0.17   0.04   0.03    -0.05   0.01   0.01    -0.04   0.02   0.02
    20   6     0.02  -0.01   0.05     0.00   0.00   0.01     0.00  -0.01   0.01
    21   6    -0.01   0.02  -0.08     0.00   0.00  -0.02     0.00   0.01  -0.02
    22   1    -0.05  -0.05  -0.05    -0.01  -0.01  -0.01     0.00  -0.02  -0.01
    23   6     0.02   0.00   0.03     0.00   0.00   0.01     0.00   0.00   0.01
    24   1    -0.02   0.05  -0.05     0.00   0.02  -0.01     0.00   0.02   0.00
    25   8     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.01  -0.03   0.04     0.00  -0.01   0.01     0.00  -0.01   0.01
    27   1     0.14  -0.02  -0.13     0.03   0.00  -0.03     0.02   0.01  -0.02
    28   7     0.04   0.00  -0.02     0.00   0.00   0.00    -0.01   0.01  -0.01
    29   6     0.00   0.01   0.02     0.00   0.00   0.01     0.00   0.00   0.01
    30   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.02   0.00  -0.01     0.01   0.00   0.00     0.01   0.00  -0.01
    32   1     0.05   0.13   0.02     0.01   0.03   0.00     0.01   0.01  -0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.01   0.02   0.00    -0.01   0.01   0.00    -0.01   0.00   0.00
    38   1     0.01  -0.01  -0.03     0.00   0.00  -0.01     0.00   0.00   0.00
    39   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.04   0.10  -0.09     0.16  -0.23   0.35     0.29   0.12   0.08
    41   1     0.00   0.11  -0.09    -0.11   0.28  -0.23    -0.16  -0.18  -0.07
    42   8     0.00   0.00   0.00     0.01  -0.03   0.00     0.02  -0.01   0.00
    43   1    -0.04   0.07  -0.04    -0.01   0.05  -0.02     0.04  -0.07   0.02
    44   1    -0.09  -0.11   0.14    -0.02  -0.03   0.04    -0.01  -0.05   0.06
    45   1    -0.22   0.06   0.02    -0.04   0.00   0.00     0.04  -0.05   0.01
    46   1    -0.08   0.02  -0.09     0.01   0.00  -0.02     0.14  -0.03   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1236.5027              1251.9002              1261.4530
 Red. masses --      1.4174                 1.7342                 1.5864
 Frc consts  --      1.2769                 1.6014                 1.4873
 IR Inten    --     61.8099                78.0227                63.5104
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.01     0.00  -0.01   0.00     0.00   0.01   0.00
     2   6     0.03   0.01   0.00     0.00   0.01   0.00     0.00  -0.01  -0.01
     3   6    -0.02  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.05  -0.01   0.03     0.01   0.01   0.01     0.00  -0.01  -0.01
     5   1    -0.03   0.03  -0.05    -0.01   0.01  -0.01     0.01  -0.01   0.00
     6   1    -0.01   0.04  -0.03     0.01   0.01   0.00    -0.01   0.00  -0.01
     7   6    -0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.03   0.05  -0.03     0.00   0.01   0.00     0.00  -0.01   0.00
     9   1     0.01  -0.02   0.04     0.01   0.00   0.00    -0.01  -0.01   0.00
    10   1     0.01  -0.04   0.03     0.00  -0.01   0.01     0.00   0.01  -0.01
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.02  -0.01   0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    14   1     0.14  -0.01  -0.08     0.04   0.00  -0.04     0.02   0.00   0.01
    15   1     0.11   0.04  -0.04     0.06   0.01  -0.01    -0.02   0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.09   0.03   0.15     0.23   0.07   0.00     0.14   0.28   0.24
    18   1     0.01  -0.05   0.10     0.17  -0.03  -0.14     0.19  -0.05  -0.10
    19   1     0.23  -0.10  -0.12    -0.12   0.16   0.22     0.05   0.07   0.11
    20   6     0.01   0.04  -0.05    -0.06  -0.06   0.01    -0.04  -0.04  -0.03
    21   6    -0.04  -0.03   0.09     0.15   0.06  -0.02     0.07   0.09   0.03
    22   1     0.00   0.10   0.08     0.09  -0.22  -0.14    -0.02  -0.26  -0.19
    23   6     0.02   0.01  -0.03    -0.08  -0.03   0.03    -0.04  -0.06   0.05
    24   1    -0.02  -0.14  -0.01     0.09   0.22   0.11     0.00   0.12  -0.02
    25   8    -0.02   0.00   0.02     0.09   0.00  -0.03    -0.09   0.00   0.03
    26   6     0.02   0.05  -0.06    -0.05   0.03   0.02     0.00  -0.03  -0.07
    27   1    -0.10  -0.05   0.08    -0.05   0.18   0.07    -0.08   0.14   0.09
    28   7     0.06  -0.05   0.04     0.02  -0.02  -0.01     0.02   0.00   0.02
    29   6     0.00  -0.01  -0.04    -0.04  -0.05   0.01     0.03   0.04  -0.02
    30   8     0.02  -0.01   0.01    -0.04   0.02   0.01     0.05  -0.03   0.00
    31   1    -0.02   0.00   0.02    -0.40   0.02   0.16     0.36  -0.02  -0.15
    32   1    -0.06  -0.05   0.06     0.07  -0.11  -0.19     0.09   0.02  -0.10
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.01   0.02   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    38   1    -0.02  -0.01  -0.02    -0.01   0.00  -0.01     0.00   0.00   0.00
    39   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.04   0.03   0.01     0.00   0.01   0.00     0.00  -0.01   0.00
    41   1    -0.04   0.01  -0.05    -0.01   0.00  -0.01     0.00   0.02   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.01   0.02  -0.01    -0.01   0.01  -0.01    -0.01   0.01   0.00
    44   1     0.04   0.20  -0.26     0.07   0.22  -0.23    -0.45  -0.04  -0.02
    45   1    -0.27   0.26  -0.02     0.17   0.09  -0.10    -0.38   0.03   0.10
    46   1    -0.66   0.15  -0.01    -0.37   0.10   0.09     0.12  -0.05  -0.15
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1272.6003              1287.0957              1307.9963
 Red. masses --      1.3676                 1.5829                 1.3341
 Frc consts  --      1.3050                 1.5450                 1.3448
 IR Inten    --    102.8198                83.0123                18.6482
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.02  -0.02     0.00  -0.01  -0.01    -0.04   0.03   0.01
     2   6    -0.02   0.01   0.02     0.00   0.01   0.01     0.03  -0.09  -0.09
     3   6     0.02  -0.01  -0.01     0.00  -0.01  -0.01    -0.01   0.04   0.04
     4   1    -0.03   0.02   0.00     0.00   0.02   0.01     0.04  -0.12  -0.08
     5   1    -0.07   0.03   0.02    -0.03   0.01   0.00     0.16  -0.05   0.00
     6   1     0.04  -0.04   0.04     0.03   0.00   0.02    -0.16   0.00  -0.10
     7   6     0.01  -0.01  -0.01     0.00   0.00  -0.01    -0.02   0.03   0.04
     8   1    -0.02   0.00   0.04     0.00   0.01   0.01     0.05  -0.06  -0.12
     9   1     0.01   0.05  -0.04     0.01   0.01   0.00    -0.09  -0.11   0.04
    10   1    -0.04   0.01   0.02    -0.01  -0.01   0.02     0.10   0.07  -0.12
    11   6    -0.03   0.07  -0.04     0.00   0.00   0.00     0.00   0.01   0.00
    12   8    -0.09  -0.01   0.04     0.00   0.00   0.00    -0.02   0.00   0.01
    13   7    -0.01  -0.01   0.02     0.00   0.01   0.00    -0.01  -0.03  -0.01
    14   1     0.02  -0.01  -0.04    -0.05   0.00  -0.03     0.38  -0.02   0.10
    15   1     0.08   0.02  -0.02     0.07  -0.02   0.00    -0.36   0.12   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.01   0.00     0.18  -0.13  -0.12     0.03  -0.03  -0.02
    18   1     0.00   0.00   0.00    -0.02   0.03  -0.04     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.13   0.05   0.06    -0.01   0.01   0.01
    20   6     0.00   0.00   0.00     0.00  -0.02   0.03     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.03  -0.01  -0.04     0.01   0.00   0.00
    22   1     0.00   0.00   0.00     0.04   0.03   0.03     0.01   0.01   0.01
    23   6     0.00   0.00   0.00    -0.02   0.01  -0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.05   0.06   0.05     0.01   0.00   0.01
    25   8     0.00   0.00   0.00    -0.11   0.03   0.03    -0.01   0.00   0.00
    26   6     0.00   0.00   0.00    -0.08   0.04   0.08    -0.02   0.01   0.01
    27   1     0.00   0.00   0.00     0.05   0.01  -0.03     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.01  -0.03  -0.03     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.02   0.02  -0.04     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.08  -0.03   0.00     0.01   0.00   0.00
    31   1     0.01   0.00   0.00     0.61  -0.01  -0.25     0.05   0.00  -0.02
    32   1     0.00   0.00   0.00    -0.01  -0.03  -0.02     0.00  -0.01   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.01   0.00
    38   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00  -0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.07  -0.02  -0.01    -0.01   0.01   0.00     0.18   0.05  -0.03
    41   1     0.02  -0.24   0.09    -0.04  -0.04  -0.03     0.44   0.43   0.22
    42   8     0.07   0.01  -0.04     0.00   0.00   0.00     0.01   0.00  -0.01
    43   1     0.44  -0.76   0.30    -0.01   0.02  -0.01     0.09  -0.14   0.07
    44   1    -0.01   0.00   0.00     0.28   0.08   0.00     0.08   0.01  -0.01
    45   1    -0.01   0.01   0.00     0.40   0.04  -0.16     0.06   0.00  -0.02
    46   1    -0.01   0.00   0.00    -0.31   0.09   0.16    -0.05   0.02   0.02
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1351.4788              1378.1024              1409.3360
 Red. masses --      1.6596                 1.4978                 1.6061
 Frc consts  --      1.7860                 1.6759                 1.8795
 IR Inten    --      3.8877               157.5268               294.9753
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00     0.02   0.13   0.04    -0.05  -0.02  -0.07
     2   6     0.00   0.00   0.00     0.00   0.02   0.00     0.01  -0.05   0.03
     3   6     0.00   0.00   0.00     0.01   0.00   0.01     0.01   0.01  -0.01
     4   1     0.00   0.00   0.00    -0.04   0.00  -0.01    -0.05   0.00  -0.04
     5   1     0.00   0.00   0.00    -0.01   0.02  -0.02     0.00   0.00   0.01
     6   1     0.00   0.00   0.00    -0.02   0.01  -0.03     0.01  -0.03   0.03
     7   6     0.00   0.00   0.00     0.02  -0.03  -0.02    -0.02   0.02   0.01
     8   1     0.00   0.00   0.01    -0.01   0.03   0.07     0.03  -0.01  -0.08
     9   1     0.00   0.00   0.00     0.01   0.05  -0.07    -0.02  -0.02   0.04
    10   1    -0.01   0.00   0.00    -0.10   0.00   0.04     0.09   0.01  -0.05
    11   6     0.00   0.00   0.00    -0.06   0.06  -0.07    -0.07   0.12  -0.05
    12   8     0.00   0.00   0.00     0.02   0.00   0.00     0.02  -0.01   0.00
    13   7     0.00   0.00   0.00     0.00  -0.05  -0.02    -0.02   0.02   0.05
    14   1     0.01   0.00   0.00     0.41  -0.04   0.10    -0.18   0.01  -0.10
    15   1    -0.01   0.01   0.00    -0.42   0.16  -0.02     0.31  -0.05   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.06  -0.27  -0.24     0.03   0.00   0.00    -0.24   0.10   0.06
    18   1     0.09  -0.05   0.02     0.00   0.00  -0.01    -0.03  -0.02   0.06
    19   1     0.05   0.03   0.06    -0.01   0.00   0.00     0.02   0.01  -0.01
    20   6    -0.03  -0.01  -0.01     0.00   0.00   0.00     0.00   0.02  -0.01
    21   6     0.10  -0.02   0.07    -0.01   0.00   0.00     0.03  -0.02  -0.01
    22   1     0.16   0.07   0.08    -0.01   0.00   0.00     0.03  -0.01   0.00
    23   6    -0.04   0.03  -0.04     0.00   0.00   0.00    -0.01   0.00   0.00
    24   1     0.06  -0.05   0.12     0.00   0.00   0.00     0.01   0.02   0.03
    25   8    -0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.12   0.05  -0.12     0.00   0.00   0.00     0.01   0.01   0.00
    27   1    -0.04   0.03   0.02     0.01   0.00   0.00    -0.05  -0.01   0.05
    28   7     0.03  -0.01   0.02     0.00   0.00   0.00    -0.01  -0.01  -0.01
    29   6     0.04   0.07   0.02    -0.01   0.00   0.00     0.00   0.00   0.01
    30   8     0.00  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.12  -0.02   0.04     0.02   0.00  -0.01     0.02   0.00  -0.01
    32   1    -0.04  -0.13  -0.07     0.00   0.00   0.00     0.01   0.01  -0.02
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    37   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.01  -0.02   0.00    -0.16  -0.38   0.09     0.03   0.31  -0.18
    41   1    -0.03  -0.03  -0.01    -0.14  -0.48   0.16     0.46  -0.28   0.40
    42   8     0.00   0.00   0.00     0.04  -0.06   0.03     0.05  -0.08   0.03
    43   1     0.00   0.01   0.00    -0.11   0.24  -0.11    -0.11   0.26  -0.11
    44   1     0.35  -0.47   0.52     0.05   0.04  -0.05    -0.09  -0.05   0.09
    45   1    -0.23   0.07   0.05     0.01  -0.01   0.00     0.07  -0.01  -0.03
    46   1     0.03  -0.02  -0.13    -0.01   0.00   0.00    -0.01   0.00   0.03
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1412.5239              1420.9752              1424.9462
 Red. masses --      1.3242                 1.3805                 1.3215
 Frc consts  --      1.5567                 1.6423                 1.5809
 IR Inten    --     57.9650                10.4240                 6.4618
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01  -0.02     0.00   0.00   0.00    -0.02  -0.03  -0.03
     2   6     0.00  -0.02   0.01     0.00  -0.01   0.01    -0.04   0.08  -0.10
     3   6     0.00   0.00  -0.01     0.00   0.00   0.00    -0.04   0.01   0.04
     4   1    -0.02   0.01  -0.01    -0.02   0.01   0.00     0.19  -0.11   0.03
     5   1    -0.01   0.00   0.01    -0.02   0.00   0.01     0.19  -0.07  -0.04
     6   1     0.00  -0.01   0.01     0.00  -0.01   0.00     0.00   0.07   0.03
     7   6    -0.01   0.01   0.00     0.00   0.00   0.00     0.04  -0.02  -0.01
     8   1     0.01   0.00  -0.03     0.01   0.00  -0.01    -0.08  -0.08   0.12
     9   1     0.00  -0.01   0.02     0.00   0.00   0.01    -0.02  -0.03  -0.06
    10   1     0.03   0.00  -0.02     0.01   0.00  -0.01    -0.12  -0.01   0.10
    11   6    -0.02   0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.01   0.01     0.00   0.00   0.00    -0.01   0.02   0.03
    14   1    -0.07   0.00  -0.03     0.00   0.00   0.00    -0.13   0.01  -0.07
    15   1     0.10  -0.02   0.00     0.00   0.00   0.00     0.23  -0.05   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.68  -0.36  -0.23     0.39   0.39   0.52     0.08   0.01   0.03
    18   1     0.11   0.04  -0.18    -0.05   0.04   0.01     0.00   0.01  -0.01
    19   1    -0.04  -0.03   0.04    -0.07  -0.06  -0.09    -0.01  -0.01  -0.01
    20   6     0.00  -0.05   0.04     0.01   0.03   0.03     0.00   0.00   0.00
    21   6    -0.10   0.07   0.04    -0.04  -0.09  -0.11    -0.01   0.00  -0.01
    22   1    -0.10   0.04  -0.01    -0.01   0.00   0.06    -0.01   0.00   0.01
    23   6     0.03   0.00  -0.02    -0.01  -0.03   0.04     0.00   0.00   0.00
    24   1    -0.05  -0.08  -0.07     0.04   0.23  -0.02     0.00   0.02  -0.01
    25   8     0.00  -0.01   0.01    -0.01  -0.02   0.02     0.00   0.00   0.00
    26   6     0.00  -0.02  -0.02    -0.03   0.03  -0.03     0.00   0.00  -0.01
    27   1     0.16   0.04  -0.15    -0.01  -0.11  -0.01     0.01   0.00  -0.01
    28   7     0.01   0.02   0.02     0.01   0.01   0.02     0.00   0.00   0.00
    29   6     0.01   0.01  -0.03     0.03   0.04  -0.04     0.01   0.01  -0.01
    30   8     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    31   1    -0.09   0.00   0.04    -0.17  -0.01   0.08    -0.04   0.00   0.02
    32   1    -0.04  -0.05   0.06     0.08   0.19  -0.01     0.00   0.01   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.13  -0.08    -0.02   0.06  -0.05     0.34  -0.41   0.60
    41   1     0.11  -0.07   0.09    -0.01  -0.01  -0.01     0.24  -0.07   0.17
    42   8     0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.03   0.06  -0.03     0.00   0.01   0.00    -0.01   0.01  -0.01
    44   1     0.13   0.10  -0.19     0.43  -0.08   0.08     0.00  -0.02   0.03
    45   1    -0.21   0.02   0.07    -0.12   0.04   0.03    -0.01   0.01   0.00
    46   1     0.07  -0.01  -0.08     0.02  -0.01  -0.07    -0.01   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1434.6708              1443.4993              1462.4675
 Red. masses --      1.3102                 1.4458                 1.2717
 Frc consts  --      1.5889                 1.7749                 1.6025
 IR Inten    --     34.9093                39.4319                15.7629
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07   0.05  -0.02     0.01   0.01   0.00     0.00   0.00   0.00
     2   6    -0.09  -0.08  -0.01     0.00  -0.01   0.00     0.00   0.00   0.00
     3   6     0.01   0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.01  -0.08  -0.06    -0.02   0.00  -0.01    -0.01   0.00   0.00
     5   1     0.02   0.00   0.06    -0.02   0.01   0.00     0.00   0.00   0.00
     6   1    -0.10  -0.10  -0.01    -0.01  -0.01  -0.01     0.00   0.00  -0.01
     7   6     0.01   0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.06  -0.03  -0.10     0.01   0.01  -0.01     0.00   0.00   0.00
     9   1    -0.11  -0.02  -0.08    -0.01   0.01  -0.01     0.00   0.01   0.00
    10   1    -0.02   0.06  -0.03     0.00   0.01  -0.01     0.00   0.00  -0.01
    11   6     0.00  -0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.05  -0.01  -0.02     0.05   0.00   0.01     0.00   0.00   0.00
    15   1    -0.05   0.04  -0.01    -0.06   0.01   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.02   0.00   0.00     0.19  -0.04   0.00    -0.08   0.08   0.06
    18   1     0.00   0.00   0.01    -0.01   0.03  -0.06     0.45   0.02  -0.15
    19   1     0.00   0.00   0.00     0.01  -0.02   0.00     0.35  -0.32  -0.16
    20   6     0.00   0.00   0.00     0.00  -0.01   0.01    -0.09   0.05   0.07
    21   6     0.00   0.00   0.00    -0.04   0.02   0.01     0.02  -0.03  -0.03
    22   1     0.00   0.00   0.00    -0.04   0.05   0.06    -0.03  -0.18  -0.25
    23   6     0.00   0.00   0.00     0.01  -0.02  -0.01     0.01   0.06   0.04
    24   1     0.00   0.00   0.00     0.03   0.06  -0.01    -0.17  -0.21  -0.07
    25   8     0.00   0.00   0.00    -0.02  -0.04   0.04     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.08   0.06  -0.01     0.00   0.00   0.01
    27   1     0.00   0.00   0.00     0.04   0.06  -0.03     0.22  -0.15  -0.40
    28   7     0.00   0.00   0.00    -0.02  -0.05  -0.03     0.00   0.00  -0.01
    29   6     0.00   0.00   0.00     0.06   0.08  -0.08     0.01   0.01  -0.01
    30   8     0.00   0.00   0.00    -0.01  -0.01   0.01     0.00   0.00   0.00
    31   1     0.02   0.00  -0.01    -0.30  -0.02   0.14    -0.01   0.00   0.01
    32   1     0.00   0.00   0.00    -0.02   0.06   0.04     0.03  -0.26  -0.09
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    38   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    40   1     0.55   0.54   0.26     0.00   0.03  -0.01     0.00   0.00   0.00
    41   1    -0.26  -0.40  -0.09    -0.04  -0.02  -0.02     0.00   0.00   0.00
    42   8    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.02   0.01  -0.02    -0.55  -0.22   0.41     0.00  -0.01   0.03
    45   1    -0.01   0.00   0.01     0.35  -0.01  -0.14     0.06  -0.02  -0.02
    46   1     0.01   0.00  -0.01    -0.29   0.05   0.18    -0.02   0.01   0.04
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1466.4295              1482.2998              1482.8758
 Red. masses --      1.2656                 1.2392                 1.2407
 Frc consts  --      1.6035                 1.6042                 1.6074
 IR Inten    --      2.8740                10.8194                17.0724
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.03  -0.01
     2   6    -0.01   0.03  -0.03     0.00   0.00   0.00     0.02   0.00   0.01
     3   6     0.07  -0.03   0.06     0.00   0.00   0.00    -0.08   0.03  -0.05
     4   1    -0.35   0.03  -0.06     0.01   0.00   0.00     0.39  -0.02   0.08
     5   1    -0.22   0.24  -0.14     0.01  -0.01   0.00     0.28  -0.27   0.11
     6   1    -0.21   0.08  -0.34     0.01   0.00   0.01     0.26  -0.02   0.36
     7   6    -0.03  -0.08   0.06     0.00   0.00   0.00    -0.04  -0.06   0.05
     8   1     0.26   0.22  -0.16     0.01   0.01  -0.01     0.22   0.20  -0.14
     9   1     0.05   0.43  -0.16     0.00   0.02   0.00     0.10   0.40  -0.08
    10   1     0.09   0.15  -0.36     0.01   0.00  -0.01     0.15   0.10  -0.35
    11   6     0.01  -0.02   0.01     0.00   0.00   0.00     0.01  -0.03   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.01   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    14   1    -0.07   0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    15   1     0.07  -0.03   0.01     0.00   0.00   0.00    -0.02   0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.11  -0.03  -0.07     0.00   0.00   0.00
    18   1    -0.01   0.00   0.00     0.27  -0.01  -0.08    -0.01   0.00   0.00
    19   1    -0.01   0.00   0.00     0.26  -0.16  -0.04    -0.01   0.01   0.00
    20   6     0.00   0.00   0.00    -0.06   0.02   0.03     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.02   0.02   0.02     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.16   0.26   0.41    -0.01  -0.01  -0.01
    23   6     0.00   0.00   0.00    -0.04  -0.10  -0.06     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.27   0.33   0.12    -0.01  -0.01   0.00
    25   8     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00  -0.02   0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.01     0.15  -0.03  -0.26    -0.01   0.00   0.01
    28   7     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00    -0.01  -0.01   0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.05   0.00  -0.02     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.46   0.06     0.00  -0.02   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.03  -0.11   0.10     0.00   0.00   0.00    -0.04  -0.02  -0.03
    41   1     0.07  -0.02   0.05     0.00   0.00   0.00     0.00  -0.11   0.05
    42   8    -0.01   0.01   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    43   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00  -0.03   0.00
    44   1     0.01   0.00  -0.01    -0.04   0.06  -0.09     0.00   0.00   0.00
    45   1    -0.01   0.00   0.00    -0.02   0.00   0.01     0.00   0.00   0.00
    46   1     0.01   0.00  -0.01     0.04  -0.01  -0.03     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1501.8152              1530.3067              1531.6436
 Red. masses --      2.3886                 1.9375                 1.0934
 Frc consts  --      3.1742                 2.6733                 1.5113
 IR Inten    --    179.3716               139.8525                10.1101
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07  -0.13   0.11     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.04   0.01  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.10  -0.09  -0.04     0.00  -0.01  -0.01     0.00   0.01   0.01
     5   1     0.05  -0.01  -0.03    -0.01   0.01  -0.01     0.00   0.00   0.00
     6   1     0.03  -0.05   0.09    -0.01  -0.02   0.01     0.00   0.01   0.00
     7   6     0.00  -0.01   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.11  -0.01  -0.12    -0.01   0.02   0.03     0.01  -0.01  -0.02
     9   1    -0.08   0.13  -0.13     0.02  -0.01   0.03    -0.01   0.00  -0.02
    10   1     0.03   0.06  -0.10     0.00   0.01  -0.02     0.00  -0.01   0.01
    11   6    -0.10   0.22  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    12   8    -0.02  -0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.01   0.01  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.05   0.02   0.10     0.01   0.00   0.00     0.00   0.00   0.00
    15   1    -0.07  -0.09   0.03    -0.01   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.33   0.00   0.08    -0.07  -0.04  -0.06
    18   1     0.00   0.00   0.00     0.29  -0.07   0.02     0.12  -0.27   0.39
    19   1     0.00   0.00   0.00    -0.25  -0.01  -0.11     0.04   0.27   0.27
    20   6     0.00   0.00   0.00     0.00   0.03   0.01    -0.01   0.01  -0.03
    21   6     0.00   0.00   0.00    -0.03   0.00   0.01     0.01   0.01   0.00
    22   1     0.00   0.00   0.00    -0.27   0.11   0.05    -0.26   0.20   0.17
    23   6     0.00   0.00   0.00     0.02  -0.02   0.00     0.02  -0.02   0.03
    24   1     0.00   0.00   0.00     0.01   0.23  -0.12    -0.17   0.28  -0.37
    25   8     0.00   0.00   0.00     0.04   0.04  -0.06    -0.01  -0.01   0.01
    26   6     0.00   0.00   0.00     0.04   0.10  -0.09    -0.01  -0.02   0.02
    27   1     0.00   0.00   0.00    -0.09  -0.38   0.01     0.05  -0.22  -0.17
    28   7     0.00   0.00   0.00     0.00  -0.02   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00    -0.12  -0.11   0.16     0.03   0.03  -0.04
    30   8     0.00   0.00   0.00     0.02   0.01  -0.02     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.29   0.02  -0.15    -0.07  -0.01   0.04
    32   1     0.00   0.00   0.00    -0.03  -0.12   0.04     0.15  -0.21  -0.22
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.01     0.00   0.00  -0.01     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.15   0.06   0.13     0.00   0.00   0.00     0.00   0.00   0.00
    41   1    -0.39   0.55  -0.48     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.07  -0.09   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.01   0.09  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00    -0.19  -0.20   0.31     0.03   0.04  -0.06
    45   1     0.00   0.00   0.00     0.07   0.06  -0.06    -0.01  -0.02   0.01
    46   1     0.00   0.00   0.00    -0.14   0.02   0.00     0.02   0.00   0.02
                     94                     95                     96
                      A                      A                      A
 Frequencies --   1532.4619              1544.5822              1547.0357
 Red. masses --      1.0485                 1.0773                 1.0472
 Frc consts  --      1.4507                 1.5143                 1.4767
 IR Inten    --      3.7919                 5.5991                 5.0100
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01  -0.01  -0.01     0.00   0.00   0.00    -0.02   0.01  -0.02
     3   6     0.01   0.03   0.01     0.00   0.00   0.00     0.02   0.00  -0.01
     4   1     0.07  -0.25  -0.19     0.00   0.00   0.00     0.11   0.12   0.13
     5   1    -0.09   0.13  -0.10     0.00   0.00   0.00    -0.16  -0.03   0.25
     6   1    -0.08  -0.25   0.12     0.00   0.00   0.00    -0.16  -0.11  -0.11
     7   6    -0.01  -0.02  -0.04     0.00   0.00   0.00    -0.04   0.03  -0.01
     8   1    -0.19   0.28   0.46     0.00   0.00   0.00    -0.23  -0.42  -0.02
     9   1     0.38  -0.07   0.42     0.00   0.00   0.00     0.27   0.31   0.13
    10   1     0.02   0.16  -0.31     0.00   0.00   0.00     0.54  -0.30  -0.02
    11   6    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.04  -0.01  -0.03
    15   1    -0.01   0.01   0.00     0.00   0.00   0.00    -0.02   0.03  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.00   0.00    -0.01   0.05   0.07     0.00   0.00   0.00
    18   1    -0.01  -0.01   0.01    -0.34   0.11  -0.07     0.00   0.00   0.00
    19   1     0.01   0.01   0.01     0.42  -0.04   0.14     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.02  -0.03   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.01  -0.03  -0.01     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.40   0.10  -0.02     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.03   0.00   0.00     0.00   0.00   0.00
    24   1    -0.01   0.00  -0.01     0.08   0.26  -0.05     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.02  -0.01     0.00   0.00   0.00
    27   1     0.00   0.00  -0.01     0.18   0.52  -0.10     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00  -0.01    -0.02  -0.02   0.03     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.01   0.00   0.01     0.06   0.00  -0.03     0.00   0.00   0.00
    32   1     0.01   0.00  -0.01    -0.13  -0.23   0.14     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.04   0.04   0.00     0.00   0.00   0.00     0.04  -0.05   0.08
    41   1    -0.01   0.02  -0.01     0.00   0.00   0.00    -0.02  -0.01  -0.01
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.02   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    44   1     0.01   0.01  -0.01     0.04  -0.04   0.06     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.02  -0.01     0.00   0.00   0.00
    46   1     0.01   0.00   0.00     0.00  -0.01  -0.03     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   1552.9009              1559.6395              1560.1946
 Red. masses --      1.0463                 1.0678                 1.1622
 Frc consts  --      1.4865                 1.5303                 1.6668
 IR Inten    --     17.6090                 9.6891                 6.7649
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.03  -0.04  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01  -0.04   0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.32   0.31   0.18    -0.01   0.01   0.01
     5   1     0.00   0.00   0.00     0.35  -0.20  -0.05     0.01  -0.01   0.00
     6   1     0.00   0.00   0.00     0.25   0.56  -0.17     0.01   0.02  -0.01
     7   6     0.00   0.00   0.00     0.00   0.00  -0.02     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.13   0.05   0.21     0.00   0.00   0.01
     9   1     0.00   0.00   0.00     0.19  -0.01   0.20     0.01   0.00   0.01
    10   1     0.00   0.00   0.00     0.08   0.05  -0.15     0.00   0.00   0.00
    11   6     0.00   0.00   0.00    -0.01   0.02  -0.01     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.02   0.01   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.08   0.06   0.04    -0.01   0.00   0.00     0.17   0.00   0.07
    18   1     0.08  -0.24   0.36     0.01   0.00  -0.01    -0.18  -0.09   0.20
    19   1     0.07   0.25   0.27    -0.01   0.00  -0.01     0.28   0.15   0.26
    20   6    -0.02   0.01  -0.02     0.00   0.00   0.00    -0.01  -0.02  -0.02
    21   6    -0.02   0.01  -0.03     0.00   0.00   0.00    -0.06  -0.02  -0.01
    22   1    -0.05  -0.17  -0.24    -0.01   0.00   0.00     0.46  -0.08   0.08
    23   6     0.01   0.01  -0.03     0.00   0.00   0.00    -0.03   0.01   0.02
    24   1     0.27  -0.12   0.39     0.01   0.01   0.00    -0.21  -0.28  -0.09
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.02
    26   6     0.01   0.00   0.00     0.00   0.00   0.00     0.02   0.03  -0.02
    27   1     0.09  -0.16  -0.21    -0.01  -0.01   0.01     0.18   0.20  -0.19
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.04   0.05
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    31   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.09   0.01  -0.05
    32   1    -0.29   0.06   0.39    -0.01  -0.01   0.01     0.25   0.25  -0.28
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.09   0.09   0.03     0.00   0.00   0.00
    41   1     0.00   0.00   0.00    -0.04   0.00  -0.03     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00  -0.03  -0.02     0.00   0.00   0.00
    44   1     0.00  -0.01   0.01     0.00   0.00   0.00    -0.04  -0.06   0.10
    45   1     0.00   0.02  -0.01     0.00   0.00   0.00     0.03   0.00  -0.01
    46   1     0.00  -0.01  -0.03     0.00   0.00   0.00    -0.05   0.01   0.04
                    100                    101                    102
                      A                      A                      A
 Frequencies --   1562.2949              1648.8493              1685.1078
 Red. masses --      1.0465                 1.0786                 1.0832
 Frc consts  --      1.5050                 1.7278                 1.8123
 IR Inten    --     31.0473               108.9386               147.2393
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.01  -0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.01  -0.01  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.22   0.35   0.36     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.23  -0.16   0.53     0.00   0.00   0.00     0.00   0.00   0.00
     6   1    -0.24  -0.09  -0.23     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.01  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.07   0.26   0.11     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.03  -0.15   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.24   0.18  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.01   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    14   1    -0.02   0.00   0.02     0.03   0.01   0.06     0.02   0.01   0.05
    15   1     0.01  -0.02   0.01     0.03  -0.07   0.02     0.02  -0.05   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.01   0.00   0.01     0.00  -0.01   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.01
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
    33   8     0.00   0.00   0.00    -0.01  -0.05  -0.04     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.06  -0.03
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.01   0.70  -0.11
    37   1     0.00   0.00   0.00     0.07   0.72   0.04     0.00   0.01   0.00
    38   1     0.00   0.00   0.00     0.06   0.12   0.65     0.00   0.00   0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.41   0.25   0.50
    40   1     0.06  -0.01   0.01     0.01   0.00   0.01     0.00   0.00   0.00
    41   1     0.03   0.04   0.01     0.00  -0.01   0.00     0.00  -0.01   0.00
    42   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.01   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    45   1     0.00   0.00   0.00    -0.04  -0.07   0.04     0.04   0.05  -0.03
    46   1     0.00   0.00   0.00    -0.01   0.02   0.08     0.01  -0.02  -0.08
                    103                    104                    105
                      A                      A                      A
 Frequencies --   1719.2280              1725.2566              1778.4162
 Red. masses --      1.1056                 1.1072                 7.6576
 Frc consts  --      1.9254                 1.9416                14.2695
 IR Inten    --    103.3533               137.6581              1133.0114
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01  -0.01     0.00   0.01  -0.01    -0.01  -0.01   0.01
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.02  -0.01   0.01    -0.02  -0.01   0.01     0.00   0.00   0.00
     9   1     0.01   0.00   0.01     0.01   0.00   0.01     0.00   0.00   0.00
    10   1     0.01  -0.01   0.00     0.01  -0.01   0.00     0.00   0.01  -0.01
    11   6     0.02   0.00  -0.01     0.02   0.00  -0.01     0.16   0.03  -0.08
    12   8    -0.01   0.00   0.01    -0.01   0.00   0.00    -0.09  -0.02   0.05
    13   7    -0.03   0.02  -0.03    -0.03   0.02  -0.03     0.00   0.00   0.00
    14   1     0.25   0.07   0.46     0.23   0.06   0.43    -0.04   0.00  -0.05
    15   1     0.17  -0.45   0.14     0.17  -0.41   0.13    -0.02   0.04  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.00  -0.01     0.01   0.00   0.01     0.07   0.02   0.01
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.02   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    22   1     0.01   0.00   0.00    -0.01   0.00   0.00    -0.02  -0.02  -0.03
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.02  -0.02  -0.02     0.03   0.02   0.02     0.02   0.00   0.02
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.07   0.02   0.01
    26   6     0.01  -0.01   0.01    -0.01   0.01  -0.01    -0.03   0.06  -0.04
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02   0.00
    28   7    -0.02  -0.01   0.04     0.02   0.01  -0.04     0.01   0.00  -0.02
    29   6     0.03  -0.01   0.00    -0.03   0.02   0.00     0.51  -0.32   0.06
    30   8    -0.02   0.01   0.00     0.02  -0.01   0.00    -0.30   0.19  -0.03
    31   1     0.01   0.00  -0.01    -0.02   0.00   0.01     0.36   0.01  -0.16
    32   1     0.02   0.00  -0.02    -0.02   0.00   0.02    -0.02   0.01   0.03
    33   8     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    34   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00  -0.10   0.01     0.00   0.03   0.00     0.00   0.00   0.00
    37   1     0.03   0.00   0.00    -0.02  -0.13  -0.01    -0.01  -0.04   0.00
    38   1     0.00   0.00   0.00    -0.01  -0.02  -0.10     0.00  -0.01  -0.03
    39   1    -0.06  -0.03  -0.07     0.01   0.01   0.01    -0.01   0.00   0.00
    40   1     0.00   0.01   0.00     0.00   0.01   0.00     0.01   0.01   0.00
    41   1     0.02  -0.05   0.01     0.02  -0.04   0.01    -0.01  -0.06   0.03
    42   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.01
    43   1    -0.01   0.01  -0.01    -0.01   0.01  -0.01    -0.07   0.14  -0.06
    44   1    -0.02   0.00  -0.01     0.02   0.00   0.00     0.00   0.01   0.00
    45   1     0.20   0.35  -0.19    -0.22  -0.37   0.21    -0.15  -0.23   0.13
    46   1     0.04  -0.11  -0.47    -0.05   0.11   0.51    -0.10   0.08   0.36
                    106                    107                    108
                      A                      A                      A
 Frequencies --   1807.4246              3109.1780              3113.5926
 Red. masses --      7.5969                 1.0421                 1.0374
 Frc consts  --     14.6221                 5.9357                 5.9254
 IR Inten    --    320.5568                33.6730                43.6333
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.02   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01  -0.01   0.00     0.01   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.01   0.00    -0.05   0.03   0.00     0.00   0.00   0.00
     4   1    -0.01  -0.03  -0.03    -0.12  -0.26   0.31     0.00   0.00   0.00
     5   1     0.00   0.01  -0.01     0.16   0.30   0.16     0.00   0.00   0.00
     6   1    -0.02  -0.03   0.00     0.51  -0.36  -0.47     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
     8   1     0.01   0.01   0.00     0.09  -0.04   0.06     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.10   0.06   0.09     0.00   0.00   0.00
    10   1     0.01   0.02  -0.03    -0.05  -0.09  -0.06     0.00   0.00   0.00
    11   6     0.54   0.09  -0.27     0.00   0.00   0.00     0.00   0.00   0.00
    12   8    -0.31  -0.06   0.15     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.16  -0.01  -0.18     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.06   0.16  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.02   0.07  -0.06
    18   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.18  -0.11
    19   1     0.01   0.00   0.00     0.00   0.00   0.00     0.03   0.10  -0.09
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    22   1     0.00   0.00   0.01     0.00   0.00   0.00    -0.13  -0.41   0.36
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.04   0.02
    24   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.47  -0.18  -0.36
    25   8     0.02  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.01   0.00     0.00   0.00   0.00     0.15  -0.03   0.11
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.15   0.09  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.09  -0.05   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.10   0.00   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.01   0.00  -0.01     0.00   0.00   0.00    -0.35   0.08  -0.25
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00  -0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.04  -0.03  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.04   0.04   0.01    -0.06   0.04   0.06     0.00   0.00   0.00
    41   1    -0.04  -0.21   0.09     0.01  -0.01  -0.02     0.00   0.00   0.00
    42   8    -0.04  -0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.23   0.42  -0.18     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    45   1     0.04   0.06  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.04  -0.02  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3115.8784              3118.7495              3122.0215
 Red. masses --      1.0396                 1.0595                 1.0621
 Frc consts  --      5.9467                 6.0718                 6.0992
 IR Inten    --     29.8020                18.6429                21.6582
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.02  -0.05   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.03   0.05   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.12  -0.08  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
     7   6    -0.03  -0.02   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.36   0.18  -0.24     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.47  -0.27  -0.45     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.20   0.35   0.24     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.11   0.48  -0.44     0.12   0.51  -0.47
    18   1     0.00   0.00   0.00    -0.12  -0.41  -0.24     0.11   0.37   0.21
    19   1     0.00   0.00   0.00     0.06   0.17  -0.16    -0.09  -0.26   0.24
    20   6     0.00   0.00   0.00    -0.02   0.03   0.01     0.02  -0.02  -0.02
    21   6     0.00   0.00   0.00    -0.01  -0.04   0.04    -0.01  -0.04   0.04
    22   1     0.00   0.00   0.00     0.02   0.08  -0.07    -0.04  -0.13   0.12
    23   6     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.01  -0.01
    24   1     0.00   0.00   0.00    -0.19   0.07   0.14     0.04  -0.02  -0.03
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.33  -0.07   0.25    -0.29   0.07  -0.21
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.13  -0.03   0.09    -0.02   0.00  -0.02
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.09   0.05   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.05  -0.04
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3138.2613              3153.7237              3158.7283
 Red. masses --      1.0828                 1.0859                 1.0836
 Frc consts  --      6.2833                 6.3633                 6.3699
 IR Inten    --      7.0863                 7.5663                 3.5285
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.01   0.04     0.04  -0.02  -0.05     0.00   0.00   0.00
     2   6     0.04  -0.02  -0.04     0.03  -0.02  -0.03     0.00   0.00   0.00
     3   6     0.00   0.00   0.01     0.00   0.00   0.01     0.00   0.00   0.00
     4   1     0.04   0.09  -0.11     0.04   0.08  -0.09     0.00   0.00   0.00
     5   1    -0.06  -0.10  -0.05    -0.05  -0.09  -0.04     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.03  -0.02  -0.03     0.00   0.00   0.00
     7   6     0.00   0.01   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
     8   1     0.10  -0.04   0.07     0.09  -0.04   0.06     0.00   0.00   0.00
     9   1     0.02  -0.01  -0.01     0.05  -0.03  -0.05     0.00   0.00   0.00
    10   1    -0.05  -0.09  -0.06    -0.05  -0.09  -0.06     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.01   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.03  -0.03
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02   0.02
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.01
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.06  -0.05
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.01  -0.04
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.48   0.29   0.47    -0.37   0.23   0.37     0.00   0.00   0.00
    41   1     0.36  -0.18  -0.48    -0.43   0.23   0.60     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.01   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.79   0.60
    45   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.01
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    115                    116                    117
                      A                      A                      A
 Frequencies --   3175.4387              3179.1191              3181.6130
 Red. masses --      1.1016                 1.0978                 1.1024
 Frc consts  --      6.5443                 6.5374                 6.5750
 IR Inten    --     50.9616                12.3650                39.0836
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.02  -0.03  -0.07     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.12  -0.29   0.32     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.26   0.43   0.22     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.34   0.24   0.30     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.02   0.03   0.02     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.13  -0.06   0.10     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.21  -0.12  -0.20     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.13  -0.21  -0.15     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02   0.08  -0.07     0.00   0.00   0.00     0.00   0.01  -0.01
    18   1    -0.01  -0.03  -0.02     0.00   0.00   0.00     0.15   0.56   0.32
    19   1    -0.01  -0.03   0.02     0.00   0.00   0.00     0.00   0.04  -0.06
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.04  -0.06
    21   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.12   0.45  -0.37     0.00   0.00   0.00     0.02   0.06  -0.05
    23   6    -0.07  -0.01   0.05     0.00   0.00   0.00     0.00  -0.01   0.01
    24   1     0.55  -0.22  -0.43     0.00   0.00   0.00     0.01   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.58  -0.14   0.43
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.22  -0.05   0.19     0.00   0.00   0.00    -0.06   0.01  -0.04
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.07   0.04   0.06     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.01   0.05   0.04
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    118                    119                    120
                      A                      A                      A
 Frequencies --   3186.3734              3189.7193              3192.5392
 Red. masses --      1.0996                 1.1019                 1.1025
 Frc consts  --      6.5776                 6.6055                 6.6206
 IR Inten    --     54.9382                37.0108                35.4639
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.02   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.01   0.01   0.03     0.00   0.00   0.00     0.01   0.01  -0.02
     4   1     0.06   0.14  -0.16     0.00   0.00   0.00    -0.06  -0.14   0.17
     5   1    -0.11  -0.17  -0.09     0.00   0.00   0.00    -0.03  -0.05  -0.03
     6   1     0.16  -0.11  -0.14     0.00   0.00   0.00    -0.06   0.04   0.05
     7   6    -0.05   0.05   0.02     0.00   0.00   0.00    -0.06  -0.03  -0.06
     8   1     0.41  -0.20   0.29     0.00   0.00   0.00     0.48  -0.25   0.32
     9   1     0.40  -0.22  -0.38     0.00   0.00   0.00    -0.06   0.02   0.03
    10   1    -0.15  -0.23  -0.16     0.00   0.00   0.00     0.30   0.54   0.36
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.01  -0.07   0.06     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.02   0.08   0.05     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.02   0.08  -0.07     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.13  -0.38   0.32     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.05   0.04  -0.06     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.07  -0.02  -0.08     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.04  -0.01   0.03     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.66  -0.13   0.48     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.19  -0.12  -0.19     0.00   0.00   0.00    -0.04   0.02   0.04
    41   1     0.03  -0.02  -0.05     0.00   0.00   0.00    -0.01   0.00   0.01
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    121                    122                    123
                      A                      A                      A
 Frequencies --   3197.4460              3207.7979              3554.6262
 Red. masses --      1.1025                 1.1010                 1.0596
 Frc consts  --      6.6412                 6.6750                 7.8881
 IR Inten    --     35.0904                33.0978               158.5214
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.04  -0.08   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.18   0.42  -0.51     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.31   0.53   0.30     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.02  -0.04  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     7   6    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.09  -0.05   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.03   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.08   0.14   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.14  -0.01
    15   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.03  -0.06
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.02   0.08  -0.08     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.06   0.22   0.14     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.22   0.62  -0.59     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00  -0.07   0.05     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.02   0.05  -0.04     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.27   0.05  -0.19     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.05  -0.03
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.06   0.01  -0.04     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.03
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08   0.17   0.33
    46   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.25  -0.87   0.13
                    124                    125                    126
                      A                      A                      A
 Frequencies --   3576.2865              3647.4318              3655.4209
 Red. masses --      1.0560                 1.0869                 1.0910
 Frc consts  --      7.9574                 8.5193                 8.5888
 IR Inten    --    157.0921                57.1502               170.3984
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.01  -0.05   0.03     0.00  -0.01  -0.01    -0.01  -0.06  -0.05
    14   1     0.00   0.86  -0.07     0.00   0.09  -0.01     0.00   0.45  -0.06
    15   1    -0.10  -0.20  -0.41     0.03   0.07   0.16     0.17   0.35   0.77
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00  -0.01   0.01     0.02   0.05   0.05     0.00  -0.01  -0.01
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.04     0.00   0.00  -0.02     0.00   0.00   0.03
    38   1     0.00   0.01   0.00     0.00  -0.01   0.00     0.00   0.01   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    45   1    -0.01  -0.03  -0.05    -0.20  -0.37  -0.81     0.04   0.08   0.16
    46   1     0.04   0.13  -0.02    -0.09  -0.34   0.07     0.02   0.07  -0.01
                    127                    128                    129
                      A                      A                      A
 Frequencies --   3795.0821              3877.5943              3936.4889
 Red. masses --      1.0578                 1.0653                 1.0670
 Frc consts  --      8.9759                 9.4373                 9.7418
 IR Inten    --    443.3876               254.1480               232.1841
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00  -0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.01  -0.05   0.04     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.19   0.78  -0.60     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00  -0.01  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    37   1     0.06  -0.09   0.97     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.01   0.20  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    42   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.01   0.03
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.85   0.19  -0.49
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    46   1    -0.01  -0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
                    130                    131                    132
                      A                      A                      A
 Frequencies --   3951.5990              4020.3592              4037.1551
 Red. masses --      1.0456                 1.0718                 1.0827
 Frc consts  --      9.6198                10.2066                10.3971
 IR Inten    --     67.7826               188.0160               172.2407
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00  -0.06   0.03     0.00   0.00   0.00
    34   8    -0.02  -0.04  -0.02     0.00   0.00   0.00     0.03  -0.04   0.05
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.42   0.04   0.55     0.00   0.00   0.00    -0.44  -0.08  -0.57
    37   1     0.00   0.00   0.00    -0.01  -0.01  -0.19     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.07   0.95  -0.22     0.00   0.00   0.00
    39   1    -0.11   0.65  -0.29     0.00   0.00   0.00    -0.09   0.64  -0.25
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  8 and mass  15.99491
 Atom    34 has atomic number  8 and mass  15.99491
 Atom    35 has atomic number 17 and mass  34.96885
 Atom    36 has atomic number  1 and mass   1.00783
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Atom    41 has atomic number  1 and mass   1.00783
 Atom    42 has atomic number  8 and mass  15.99491
 Atom    43 has atomic number  1 and mass   1.00783
 Atom    44 has atomic number  1 and mass   1.00783
 Atom    45 has atomic number  1 and mass   1.00783
 Atom    46 has atomic number  1 and mass   1.00783
 Molecular mass:   368.07754 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3822.95315********************
           X            0.99996   0.00783   0.00427
           Y           -0.00777   0.99986  -0.01496
           Z           -0.00439   0.01493   0.99988
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02266     0.00798     0.00734
 Rotational constants (GHZ):           0.47208     0.16636     0.15294
 Zero-point vibrational energy    1046475.3 (Joules/Mol)
                                  250.11359 (Kcal/Mol)
 Warning -- explicit consideration of  48 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     33.97    52.29    61.89    71.27    81.49
          (Kelvin)             88.05    99.03   105.38   113.78   122.50
                              150.92   157.31   168.21   190.42   198.83
                              213.86   234.17   246.85   256.93   266.74
                              277.21   301.52   314.91   320.04   341.33
                              350.54   367.49   373.94   400.84   413.52
                              430.60   438.48   493.61   519.30   523.07
                              535.21   547.86   580.85   598.90   659.06
                              671.23   690.30   788.56   796.87   824.03
                              829.56   843.26   879.57   952.19   982.33
                             1043.15  1064.50  1116.77  1131.16  1225.96
                             1278.32  1338.33  1348.03  1399.96  1401.30
                             1424.59  1449.45  1458.98  1466.66  1597.21
                             1605.99  1648.29  1662.69  1670.74  1705.91
                             1720.63  1775.76  1779.05  1801.20  1814.95
                             1830.99  1851.84  1881.91  1944.47  1982.78
                             2027.72  2032.30  2044.46  2050.18  2064.17
                             2076.87  2104.16  2109.86  2132.70  2133.52
                             2160.77  2201.77  2203.69  2204.87  2222.31
                             2225.84  2234.28  2243.97  2244.77  2247.79
                             2372.32  2424.49  2473.58  2482.26  2558.74
                             2600.48  4473.41  4479.76  4483.05  4487.18
                             4491.89  4515.25  4537.50  4544.70  4568.74
                             4574.04  4577.63  4584.47  4589.29  4593.35
                             4600.41  4615.30  5114.31  5145.47  5247.83
                             5259.33  5460.27  5578.99  5663.72  5685.46
                             5784.39  5808.56
 
 Zero-point correction=                           0.398581 (Hartree/Particle)
 Thermal correction to Energy=                    0.427543
 Thermal correction to Enthalpy=                  0.428487
 Thermal correction to Gibbs Free Energy=         0.337655
 Sum of electronic and zero-point Energies=          -3057.560470
 Sum of electronic and thermal Energies=             -3057.531508
 Sum of electronic and thermal Enthalpies=           -3057.530564
 Sum of electronic and thermal Free Energies=        -3057.621396
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  268.287            100.754            191.172
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.602
 Rotational               0.889              2.981             34.547
 Vibrational            266.510             94.792            111.645
 Vibration     1          0.593              1.985              6.305
 Vibration     2          0.594              1.982              5.449
 Vibration     3          0.595              1.980              5.115
 Vibration     4          0.595              1.978              4.836
 Vibration     5          0.596              1.975              4.571
 Vibration     6          0.597              1.973              4.418
 Vibration     7          0.598              1.969              4.187
 Vibration     8          0.599              1.967              4.064
 Vibration     9          0.600              1.963              3.914
 Vibration    10          0.601              1.959              3.769
 Vibration    11          0.605              1.945              3.361
 Vibration    12          0.606              1.942              3.281
 Vibration    13          0.608              1.935              3.151
 Vibration    14          0.612              1.921              2.912
 Vibration    15          0.614              1.915              2.829
 Vibration    16          0.618              1.904              2.690
 Vibration    17          0.623              1.888              2.518
 Vibration    18          0.626              1.877              2.418
 Vibration    19          0.629              1.869              2.343
 Vibration    20          0.631              1.860              2.273
 Vibration    21          0.635              1.850              2.202
 Vibration    22          0.642              1.826              2.047
 Vibration    23          0.647              1.812              1.968
 Vibration    24          0.648              1.807              1.939
 Vibration    25          0.656              1.784              1.824
 Vibration    26          0.659              1.773              1.776
 Vibration    27          0.666              1.754              1.693
 Vibration    28          0.668              1.746              1.662
 Vibration    29          0.679              1.713              1.542
 Vibration    30          0.685              1.697              1.489
 Vibration    31          0.692              1.675              1.421
 Vibration    32          0.696              1.665              1.391
 Vibration    33          0.722              1.589              1.198
 Vibration    34          0.735              1.553              1.118
 Vibration    35          0.737              1.547              1.107
 Vibration    36          0.744              1.530              1.072
 Vibration    37          0.751              1.511              1.036
 Vibration    38          0.769              1.462              0.949
 Vibration    39          0.779              1.435              0.905
 Vibration    40          0.816              1.343              0.772
 Vibration    41          0.824              1.324              0.747
 Vibration    42          0.836              1.295              0.711
 Vibration    43          0.903              1.144              0.548
 Vibration    44          0.909              1.131              0.536
 Vibration    45          0.929              1.090              0.499
 Vibration    46          0.933              1.082              0.492
 Vibration    47          0.943              1.061              0.474
 Vibration    48          0.970              1.008              0.431
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.489367-155       -155.310365       -357.615331
 Total V=0       0.105670D+29         28.023951         64.527531
 Vib (Bot)       0.111318-170       -170.953435       -393.634830
 Vib (Bot)    1  0.877270D+01          0.943133          2.171644
 Vib (Bot)    2  0.569463D+01          0.755466          1.739524
 Vib (Bot)    3  0.480907D+01          0.682061          1.570504
 Vib (Bot)    4  0.417358D+01          0.620508          1.428773
 Vib (Bot)    5  0.364736D+01          0.561979          1.294004
 Vib (Bot)    6  0.337396D+01          0.528140          1.216087
 Vib (Bot)    7  0.299699D+01          0.476685          1.097608
 Vib (Bot)    8  0.281453D+01          0.449405          1.034794
 Vib (Bot)    9  0.260462D+01          0.415745          0.957288
 Vib (Bot)   10  0.241676D+01          0.383233          0.882427
 Vib (Bot)   11  0.195458D+01          0.291053          0.670174
 Vib (Bot)   12  0.187352D+01          0.272658          0.627819
 Vib (Bot)   13  0.174919D+01          0.242836          0.559150
 Vib (Bot)   14  0.153948D+01          0.187373          0.431441
 Vib (Bot)   15  0.147210D+01          0.167937          0.386690
 Vib (Bot)   16  0.136467D+01          0.135028          0.310913
 Vib (Bot)   17  0.124107D+01          0.093797          0.215976
 Vib (Bot)   18  0.117398D+01          0.069661          0.160400
 Vib (Bot)   19  0.112527D+01          0.051258          0.118026
 Vib (Bot)   20  0.108131D+01          0.033951          0.078174
 Vib (Bot)   21  0.103777D+01          0.016102          0.037075
 Vib (Bot)   22  0.947908D+00         -0.023234         -0.053498
 Vib (Bot)   23  0.904146D+00         -0.043762         -0.100765
 Vib (Bot)   24  0.888329D+00         -0.051426         -0.118413
 Vib (Bot)   25  0.827563D+00         -0.082199         -0.189270
 Vib (Bot)   26  0.803459D+00         -0.095036         -0.218829
 Vib (Bot)   27  0.762155D+00         -0.117957         -0.271605
 Vib (Bot)   28  0.747357D+00         -0.126472         -0.291212
 Vib (Bot)   29  0.690608D+00         -0.160768         -0.370183
 Vib (Bot)   30  0.666305D+00         -0.176327         -0.406008
 Vib (Bot)   31  0.635696D+00         -0.196750         -0.453034
 Vib (Bot)   32  0.622335D+00         -0.205975         -0.474276
 Vib (Bot)   33  0.540182D+00         -0.267460         -0.615850
 Vib (Bot)   34  0.507512D+00         -0.294554         -0.678235
 Vib (Bot)   35  0.502970D+00         -0.298458         -0.687226
 Vib (Bot)   36  0.488750D+00         -0.310914         -0.715905
 Vib (Bot)   37  0.474568D+00         -0.323701         -0.745350
 Vib (Bot)   38  0.440294D+00         -0.356258         -0.820313
 Vib (Bot)   39  0.423035D+00         -0.373624         -0.860301
 Vib (Bot)   40  0.371907D+00         -0.429566         -0.989111
 Vib (Bot)   41  0.362608D+00         -0.440563         -1.014433
 Vib (Bot)   42  0.348651D+00         -0.457609         -1.053684
 Vib (Bot)   43  0.286864D+00         -0.542324         -1.248748
 Vib (Bot)   44  0.282299D+00         -0.549291         -1.264789
 Vib (Bot)   45  0.267998D+00         -0.571868         -1.316775
 Vib (Bot)   46  0.265196D+00         -0.576432         -1.327285
 Vib (Bot)   47  0.258407D+00         -0.587695         -1.353219
 Vib (Bot)   48  0.241401D+00         -0.617260         -1.421295
 Vib (V=0)       0.240370D+13         12.380881         28.508032
 Vib (V=0)    1  0.928693D+01          0.967872          2.228608
 Vib (V=0)    2  0.621654D+01          0.793549          1.827214
 Vib (V=0)    3  0.533499D+01          0.727134          1.674287
 Vib (V=0)    4  0.470342D+01          0.672414          1.548290
 Vib (V=0)    5  0.418147D+01          0.621329          1.430664
 Vib (V=0)    6  0.391081D+01          0.592266          1.363744
 Vib (V=0)    7  0.353841D+01          0.548808          1.263678
 Vib (V=0)    8  0.335859D+01          0.526158          1.211523
 Vib (V=0)    9  0.315218D+01          0.498611          1.148094
 Vib (V=0)   10  0.296794D+01          0.472455          1.087868
 Vib (V=0)   11  0.251752D+01          0.400972          0.923273
 Vib (V=0)   12  0.243909D+01          0.387228          0.891626
 Vib (V=0)   13  0.231924D+01          0.365346          0.841241
 Vib (V=0)   14  0.211864D+01          0.326056          0.750773
 Vib (V=0)   15  0.205470D+01          0.312748          0.720128
 Vib (V=0)   16  0.195338D+01          0.290788          0.669563
 Vib (V=0)   17  0.183801D+01          0.264347          0.608681
 Vib (V=0)   18  0.177602D+01          0.249448          0.574376
 Vib (V=0)   19  0.173136D+01          0.238387          0.548906
 Vib (V=0)   20  0.169132D+01          0.228225          0.525507
 Vib (V=0)   21  0.165194D+01          0.217995          0.501951
 Vib (V=0)   22  0.157169D+01          0.196368          0.452155
 Vib (V=0)   23  0.153319D+01          0.185596          0.427350
 Vib (V=0)   24  0.151938D+01          0.181665          0.418300
 Vib (V=0)   25  0.146688D+01          0.166395          0.383139
 Vib (V=0)   26  0.144633D+01          0.160268          0.369031
 Vib (V=0)   27  0.141153D+01          0.149689          0.344672
 Vib (V=0)   28  0.139919D+01          0.145877          0.335894
 Vib (V=0)   29  0.135261D+01          0.131172          0.302034
 Vib (V=0)   30  0.133304D+01          0.124844          0.287465
 Vib (V=0)   31  0.130877D+01          0.116864          0.269088
 Vib (V=0)   32  0.129831D+01          0.113379          0.261065
 Vib (V=0)   33  0.123607D+01          0.092042          0.211935
 Vib (V=0)   34  0.121244D+01          0.083660          0.192633
 Vib (V=0)   35  0.120921D+01          0.082502          0.189967
 Vib (V=0)   36  0.119920D+01          0.078890          0.181652
 Vib (V=0)   37  0.118936D+01          0.075313          0.173414
 Vib (V=0)   38  0.116623D+01          0.066783          0.153774
 Vib (V=0)   39  0.115495D+01          0.062563          0.144056
 Vib (V=0)   40  0.112315D+01          0.050437          0.116136
 Vib (V=0)   41  0.111764D+01          0.048304          0.111223
 Vib (V=0)   42  0.110956D+01          0.045149          0.103959
 Vib (V=0)   43  0.107645D+01          0.031993          0.073666
 Vib (V=0)   44  0.107419D+01          0.031081          0.071566
 Vib (V=0)   45  0.106729D+01          0.028284          0.065127
 Vib (V=0)   46  0.106598D+01          0.027748          0.063891
 Vib (V=0)   47  0.106283D+01          0.026463          0.060932
 Vib (V=0)   48  0.105522D+01          0.023345          0.053754
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.277565D+09          8.443364         19.441565
 Rotational      0.791909D+07          6.898675         15.884787
 
                                                       Val_SS_Cis_Neu_CuCl_H2O
                                                             IR Spectrum
 
 44333333333333333333333333111111111111111111111111111111111111111111111                                                             
 00998766552111111111111111877766555555555544444444443332222221111111000999998877776665555544444333333222222222211111111111          
 325379547509998877553211100721846665443330886643221075087653398654111109773385874286187754865108766409876543211987764331008776655432
 702685576587306295948296497859592003752202326235513981873127466166609470437082660532167348078641241359790547290359239827955939170364
 
 XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
 XX XXXX XX                XXXXXX        XX         XX   X      X   X             X X X  X         X    XXXXX                        
 XX XXXX XX                XX  X          X         XX          X                 X   X                  X  X                        
    XXX                    XX                       X           X                 X                                                  
      X                    XX                       X           X                                                                    
      X                    XX                                   X                                                                    
      X                     X                                   X                                                                    
      X                     X                                                                                                        
                            X                                                                                                        
                            X                                                                                                        
                            X                                                                                                        
                            X                                                                                                        
                            X                                                                                                        
                            X                                                                                                        
                            X                                                                                                        
                            X                                                                                                        
                            X                                                                                                        
                            X                                                                                                        
                            X                                                                                                        
                            X                                                                                                        
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000025   -0.000003851    0.000005124
      2        6           0.000000160   -0.000002447    0.000003118
      3        6          -0.000001489   -0.000001540    0.000006265
      4        1          -0.000003078    0.000000514    0.000007538
      5        1          -0.000001279   -0.000000874    0.000004782
      6        1          -0.000000676   -0.000003119    0.000008426
      7        6           0.000002325   -0.000005219    0.000001054
      8        1           0.000003465   -0.000006009   -0.000001128
      9        1           0.000002948   -0.000007819    0.000003009
     10        1           0.000002411   -0.000004303   -0.000000335
     11        6          -0.000001869   -0.000001269    0.000007971
     12        8          -0.000002730    0.000001047    0.000006854
     13        7           0.000001013   -0.000004099    0.000001057
     14        1           0.000002324   -0.000003819   -0.000000413
     15        1           0.000002393   -0.000005362    0.000003661
     16       29          -0.000000988    0.000001047    0.000001624
     17        1           0.000002586    0.000000953   -0.000008222
     18        1           0.000000113    0.000007442   -0.000011011
     19        1          -0.000001567    0.000008248   -0.000007416
     20        6           0.000000069    0.000006251   -0.000009052
     21        6           0.000000951    0.000003003   -0.000006465
     22        1          -0.000000886    0.000003087   -0.000001879
     23        6           0.000000606    0.000001176   -0.000003686
     24        1           0.000001543   -0.000001472   -0.000001907
     25        8          -0.000003836    0.000008257   -0.000001577
     26        6          -0.000000466    0.000003502   -0.000004394
     27        1           0.000001089    0.000005478   -0.000010739
     28        7           0.000001076    0.000000140   -0.000003153
     29        6          -0.000002448    0.000005695   -0.000000326
     30        8          -0.000003278    0.000004299    0.000001883
     31        1          -0.000005266    0.000009682    0.000000786
     32        1           0.000001797    0.000000368   -0.000005349
     33        8           0.000003119   -0.000001534   -0.000006270
     34        8          -0.000000654   -0.000003912    0.000005654
     35       17          -0.000002032    0.000005426   -0.000002033
     36        1           0.000000394   -0.000004939    0.000005263
     37        1           0.000001724    0.000000813   -0.000005963
     38        1           0.000004225   -0.000001996   -0.000008763
     39        1          -0.000001610   -0.000002804    0.000008605
     40        1          -0.000000437    0.000000013    0.000001225
     41        1           0.000000903   -0.000006554    0.000006527
     42        8          -0.000003465   -0.000001907    0.000011485
     43        1          -0.000002490   -0.000004574    0.000012047
     44        1          -0.000000365    0.000005158   -0.000006312
     45        1           0.000001589   -0.000001672   -0.000002396
     46        1           0.000002111   -0.000000504   -0.000005166
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012047 RMS     0.000004417
 Red2BG is reusing G-inverse.
 Leave Link  716 at Wed Jul 14 16:09:42 2021, MaxMem=  4294967296 cpu:        14.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0201\Freq\UBHandHLYP\6-311++G(d,p)\C10H26Cl1Cu1N2O6(1
 +,2)\ACF6\14-Jul-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Val_SS_Cis_Ne
 u_CuCl_H2O\\1,2\C,2.8499362802,-0.2534073062,-0.7851470296\C,3.6048357
 957,0.8392741688,0.0112407753\C,4.8045564155,0.3070366909,0.7870710558
 \H,4.5256115009,-0.3935733904,1.5663997878\H,5.3095977698,1.1366541174
 ,1.2690678913\H,5.5302992786,-0.1686325075,0.1303416368\C,4.0509753098
 ,1.9480353635,-0.9384007824\H,3.2295733515,2.3899817692,-1.4920310768\
 H,4.7780365477,1.5724117899,-1.6537011961\H,4.5198304301,2.7441386751,
 -0.37000009\C,2.5675169524,-1.4843260317,0.054384164\O,1.485481434,-1.
 6657838298,0.5747944285\N,1.5452460372,0.2422389965,-1.2487009302\H,1.
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 TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING
 DOESN'T HAPPEN AT ONCE.
                     - WOODY ALLEN
 Job cpu time:      16 days  0 hours 17 minutes 10.3 seconds.
 File lengths (MBytes):  RWF=   3990 Int=      0 D2E=      0 Chk=     65 Scr=      2
 Normal termination of Gaussian 09 at Wed Jul 14 16:09:43 2021.
